N-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

C25H24N6O4 — CID 166655002

IUPACN-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
SMILESC=CCCN1C(=O)N(c2cc(O)cc(O)c2)Cc2cnc(Nc3ccccc3NC(=O)C=C)nc21
InChIInChI=1S/C25H24N6O4/c1-3-5-10-30-23-16(15-31(25(30)35)17-11-18(32)13-19(33)12-17)14-26-24(29-23)28-21-9-7-6-8-20(21)27-22(34)4-2/h3-4,6-9,11-14,32-33H,1-2,5,10,15H2,(H,27,34)(H,26,28,29)
InChIKeyBAOXVKBHWZWGJC-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.28
Rot. Bonds8

About N-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide

N-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 166655002) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
PubChem CID166655002
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC NameN-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
SMILESC=CCCN1C(=O)N(c2cc(O)cc(O)c2)Cc2cnc(Nc3ccccc3NC(=O)C=C)nc21
InChIInChI=1S/C25H24N6O4/c1-3-5-10-30-23-16(15-31(25(30)35)17-11-18(32)13-19(33)12-17)14-26-24(29-23)28-21-9-7-6-8-20(21)27-22(34)4-2/h3-4,6-9,11-14,32-33H,1-2,5,10,15H2,(H,27,34)(H,26,28,29)
InChIKeyBAOXVKBHWZWGJC-UHFFFAOYSA-N
XLogP4.28
TPSA130.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[[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
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-[[3-(2,6-dichloro-3-hydroxy-5-methylphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 166655107
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-[(6,8-diethyl-7-hydroxy-5,7-dihydropyrimido[4,5-d]pyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 166655431
N-[2-[[3-(3-ethyl-5-methoxyphenyl)-1-(1-ethylpiperidin-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 166654994
N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 166655333
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
N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
CID 86267323
N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
CID 90436906
N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1,3-thiazol-2-yl)phenyl]prop-2-enamide
CID 86267325

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 166655002) is N-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is C=CCCN1C(=O)N(c2cc(O)cc(O)c2)Cc2cnc(Nc3ccccc3NC(=O)C=C)nc21.
What is the InChIKey of N-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?
The InChIKey is BAOXVKBHWZWGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-3-5-10-30-23-16(15-31(25(30)35)17-11-18(32)13-19(33)12-17)14-26-24(29-23)28-21-9-7-6-8-20(21)27-22(34)4-2/h3-4,6-9,11-14,32-33H,1-2,5,10,15H2,(H,27,34)(H,26,28,29).
What are the key properties of N-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?
N-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide has a molecular weight of 472.51 g/mol, XLogP of 4.28, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-but-3-enyl-3-(3,5-dihydroxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 166655002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).