7-(2-aminoanilino)-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;benzene-1,2-diamine;7-chloro-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-7-[2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C76H79Cl4N17O10 — CID 159185244

IUPAC7-(2-aminoanilino)-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;benzene-1,2-diamine;7-chloro-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-7-[2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESC=CC(=O)Cc1ccccc1Nc1ncc2c(n1)N(CC1CC1)C(=O)N(c1cc(OC)cc(OC)c1Cl)C2.COc1cc(OC)c(Cl)c(N2Cc3cnc(Cl)nc3N(CC3CC3)C2=O)c1.COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4N)nc3N(CC3CC3)C2=O)c1.Nc1ccccc1N
InChIInChI=1S/C28H28ClN5O4.C24H25ClN6O3.C18H18Cl2N4O3.C6H8N2/c1-4-20(35)11-18-7-5-6-8-22(18)31-27-30-14-19-16-33(23-12-21(37-2)13-24(38-3)25(23)29)28(36)34(26(19)32-27)15-17-9-10-17;1-33-16-9-19(21(25)20(10-16)34-2)30-13-15-11-27-23(28-18-6-4-3-5-17(18)26)29-22(15)31(24(30)32)12-14-7-8-14;1-26-12-5-13(15(19)14(6-12)27-2)23-9-11-7-21-17(20)22-16(11)24(18(23)25)8-10-3-4-10;7-5-3-1-2-4-6(5)8/h4-8,12-14,17H,1,9-11,15-16H2,2-3H3,(H,30,31,32);3-6,9-11,14H,7-8,12-13,26H2,1-2H3,(H,27,28,29);5-7,10H,3-4,8-9H2,1-2H3;1-4H,7-8H2
InChIKeyKNKFQKQHZNXZLI-UHFFFAOYSA-N
MW1532.39 g/mol
LogP15.38
Rot. Bonds22

About 7-(2-aminoanilino)-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;benzene-1,2-diamine;7-chloro-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-7-[2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

7-(2-aminoanilino)-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;benzene-1,2-diamine;7-chloro-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-7-[2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 159185244) has the molecular formula C76H79Cl4N17O10 and a molecular weight of 1532.39 g/mol. Its IUPAC name is 7-(2-aminoanilino)-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;benzene-1,2-diamine;7-chloro-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-7-[2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(2-aminoanilino)-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;benzene-1,2-diamine;7-chloro-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-7-[2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID159185244
Molecular FormulaC76H79Cl4N17O10
Molecular Weight1532.39 g/mol
Exact Mass1529.49
IUPAC Name7-(2-aminoanilino)-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;benzene-1,2-diamine;7-chloro-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-7-[2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESC=CC(=O)Cc1ccccc1Nc1ncc2c(n1)N(CC1CC1)C(=O)N(c1cc(OC)cc(OC)c1Cl)C2.COc1cc(OC)c(Cl)c(N2Cc3cnc(Cl)nc3N(CC3CC3)C2=O)c1.COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4N)nc3N(CC3CC3)C2=O)c1.Nc1ccccc1N
InChIInChI=1S/C28H28ClN5O4.C24H25ClN6O3.C18H18Cl2N4O3.C6H8N2/c1-4-20(35)11-18-7-5-6-8-22(18)31-27-30-14-19-16-33(23-12-21(37-2)13-24(38-3)25(23)29)28(36)34(26(19)32-27)15-17-9-10-17;1-33-16-9-19(21(25)20(10-16)34-2)30-13-15-11-27-23(28-18-6-4-3-5-17(18)26)29-22(15)31(24(30)32)12-14-7-8-14;1-26-12-5-13(15(19)14(6-12)27-2)23-9-11-7-21-17(20)22-16(11)24(18(23)25)8-10-3-4-10;7-5-3-1-2-4-6(5)8/h4-8,12-14,17H,1,9-11,15-16H2,2-3H3,(H,30,31,32);3-6,9-11,14H,7-8,12-13,26H2,1-2H3,(H,27,28,29);5-7,10H,3-4,8-9H2,1-2H3;1-4H,7-8H2
InChIKeyKNKFQKQHZNXZLI-UHFFFAOYSA-N
XLogP15.38
TPSA322.56 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.39
LogP ≤ 515.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-(2-aminoanilino)-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;benzene-1,2-diamine;7-chloro-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-7-[2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

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Related Compounds

1-benzyl-3-(3,5-dimethoxyphenyl)-7-[4-(2-methoxyethoxy)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 148980620
N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 86269579
N-[2-[[1-(cyclopropylmethyl)-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 166655088
N-[2-[[1-[(3-cyanophenyl)methyl]-3-(3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[2-(2-oxobut-3-enyl)anilino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[(1R,2R)-2-(2-oxobut-3-enyl)cyclohexyl]amino]-1-(1,3-thiazol-2-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 160901246
7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 166003826
N-[2-[[3-(3,5-dimethoxyphenyl)-1-[(2E)-2-(methylaminomethylidene)but-3-enyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 144709093
3-(3,5-dimethoxyphenyl)-1-methyl-7-[5-(1-methylpyrazol-4-yl)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 149118943
N-[2-[[1-[(3-amino-4-fluorophenyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]-2-methylprop-2-enamide
CID 157272979
7-[[(1R)-2-aminocyclohexyl]amino]-1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 166958348
N-[4-[[3-(3,5-dimethoxyphenyl)-7-[2-methyl-6-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 167483254
N-[2-[[1-(cyanomethyl)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
CID 90436762
7-anilino-3-(3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[1-benzyl-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(2-oxobutyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]propanamide
CID 159292935

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoanilino)-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;benzene-1,2-diamine;7-chloro-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-7-[2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-(2-aminoanilino)-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;benzene-1,2-diamine;7-chloro-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-7-[2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 159185244) is 7-(2-aminoanilino)-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;benzene-1,2-diamine;7-chloro-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-7-[2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-(2-aminoanilino)-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;benzene-1,2-diamine;7-chloro-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-7-[2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-(2-aminoanilino)-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;benzene-1,2-diamine;7-chloro-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-7-[2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is C=CC(=O)Cc1ccccc1Nc1ncc2c(n1)N(CC1CC1)C(=O)N(c1cc(OC)cc(OC)c1Cl)C2.COc1cc(OC)c(Cl)c(N2Cc3cnc(Cl)nc3N(CC3CC3)C2=O)c1.COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4N)nc3N(CC3CC3)C2=O)c1.Nc1ccccc1N.
What is the InChIKey of 7-(2-aminoanilino)-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;benzene-1,2-diamine;7-chloro-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-7-[2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is KNKFQKQHZNXZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O4.C24H25ClN6O3.C18H18Cl2N4O3.C6H8N2/c1-4-20(35)11-18-7-5-6-8-22(18)31-27-30-14-19-16-33(23-12-21(37-2)13-24(38-3)25(23)29)28(36)34(26(19)32-27)15-17-9-10-17;1-33-16-9-19(21(25)20(10-16)34-2)30-13-15-11-27-23(28-18-6-4-3-5-17(18)26)29-22(15)31(24(30)32)12-14-7-8-14;1-26-12-5-13(15(19)14(6-12)27-2)23-9-11-7-21-17(20)22-16(11)24(18(23)25)8-10-3-4-10;7-5-3-1-2-4-6(5)8/h4-8,12-14,17H,1,9-11,15-16H2,2-3H3,(H,30,31,32);3-6,9-11,14H,7-8,12-13,26H2,1-2H3,(H,27,28,29);5-7,10H,3-4,8-9H2,1-2H3;1-4H,7-8H2.
What are the key properties of 7-(2-aminoanilino)-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;benzene-1,2-diamine;7-chloro-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-7-[2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-(2-aminoanilino)-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;benzene-1,2-diamine;7-chloro-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-7-[2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1532.39 g/mol, XLogP of 15.38, 22 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoanilino)-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;benzene-1,2-diamine;7-chloro-3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-3,5-dimethoxyphenyl)-1-(cyclopropylmethyl)-7-[2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 159185244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).