N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-cyclopropyl-4-nitro-N-propylaniline;4-N-cyclopropyl-4-N-propylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[prop-2-enyl(propyl)amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C64H75ClN12O8 — CID 158339094

IUPACN-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-cyclopropyl-4-nitro-N-propylaniline;4-N-cyclopropyl-4-N-propylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[prop-2-enyl(propyl)amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CCN(CCC)c1ccc(Nc2ncc(OC)c(Oc3cccc(NC(=O)C=C)c3)n2)cc1.CCCN(c1ccc(N)cc1)C1CC1.CCCN(c1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C26H29N5O3.C14H12ClN3O3.C12H16N2O2.C12H18N2/c1-5-15-31(16-6-2)21-13-11-19(12-14-21)29-26-27-18-23(33-4)25(30-26)34-22-10-8-9-20(17-22)28-24(32)7-3;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-2-9-13(10-3-4-10)11-5-7-12(8-6-11)14(15)16;1-2-9-14(12-7-8-12)11-5-3-10(13)4-6-11/h5,7-14,17-18H,1,3,6,15-16H2,2,4H3,(H,28,32)(H,27,29,30);3-8H,1H2,2H3,(H,17,19);5-8,10H,2-4,9H2,1H3;3-6,12H,2,7-9,13H2,1H3
InChIKeyGQYDSVYOQRSXQF-UHFFFAOYSA-N
MW1175.83 g/mol
LogP14.22
Rot. Bonds26

About N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-cyclopropyl-4-nitro-N-propylaniline;4-N-cyclopropyl-4-N-propylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[prop-2-enyl(propyl)amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-cyclopropyl-4-nitro-N-propylaniline;4-N-cyclopropyl-4-N-propylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[prop-2-enyl(propyl)amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 158339094) has the molecular formula C64H75ClN12O8 and a molecular weight of 1175.83 g/mol. Its IUPAC name is N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-cyclopropyl-4-nitro-N-propylaniline;4-N-cyclopropyl-4-N-propylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[prop-2-enyl(propyl)amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-cyclopropyl-4-nitro-N-propylaniline;4-N-cyclopropyl-4-N-propylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[prop-2-enyl(propyl)amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID158339094
Molecular FormulaC64H75ClN12O8
Molecular Weight1175.83 g/mol
Exact Mass1174.55
IUPAC NameN-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-cyclopropyl-4-nitro-N-propylaniline;4-N-cyclopropyl-4-N-propylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[prop-2-enyl(propyl)amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CCN(CCC)c1ccc(Nc2ncc(OC)c(Oc3cccc(NC(=O)C=C)c3)n2)cc1.CCCN(c1ccc(N)cc1)C1CC1.CCCN(c1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C26H29N5O3.C14H12ClN3O3.C12H16N2O2.C12H18N2/c1-5-15-31(16-6-2)21-13-11-19(12-14-21)29-26-27-18-23(33-4)25(30-26)34-22-10-8-9-20(17-22)28-24(32)7-3;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-2-9-13(10-3-4-10)11-5-7-12(8-6-11)14(15)16;1-2-9-14(12-7-8-12)11-5-3-10(13)4-6-11/h5,7-14,17-18H,1,3,6,15-16H2,2,4H3,(H,28,32)(H,27,29,30);3-8H,1H2,2H3,(H,17,19);5-8,10H,2-4,9H2,1H3;3-6,12H,2,7-9,13H2,1H3
InChIKeyGQYDSVYOQRSXQF-UHFFFAOYSA-N
XLogP14.22
TPSA237.59 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.83
LogP ≤ 514.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-cyclopropyl-4-nitro-N-propylaniline;4-N-cyclopropyl-4-N-propylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[prop-2-enyl(propyl)amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 90468783
N-[3-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 90468784
N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 90468786
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methoxy-4-(3-nitrophenoxy)pyrimidin-2-amine
CID 117815557
N-[3-[5-methoxy-2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174386
N-(3-(5-methoxy-2-(4-(4-methylpiperazin-1-yl)phenylamino)pyrimidin-4-yloxy)phenyl)acrylamide
CID 86763285
N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-[(3-nitroanilino)methyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89285193
N-[3-[2-[4-[ethyl-[1-(2-methoxyethyl)pyrrolidin-3-yl]amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 117799358
(S)-N-(3-(2-(4-((1-acetylpyrrolidin-3-yl)(methyl)amino)phenylamino)-5-methoxypyrimidin-4-yloxy)phenyl)acrylamide
CID 117799463
N-[3-[2-[4-[(1-acetylpyrrolidin-3-yl)-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 117799464
N-[3-[2-[4-[cyclopropyl(2-methoxyethyl)amino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 117799497
N-[3-[5-methoxy-2-[2-methoxy-4-[[1-(2-methoxyethyl)pyrrolidin-3-yl]-methylamino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 117799514

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-cyclopropyl-4-nitro-N-propylaniline;4-N-cyclopropyl-4-N-propylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[prop-2-enyl(propyl)amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-cyclopropyl-4-nitro-N-propylaniline;4-N-cyclopropyl-4-N-propylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[prop-2-enyl(propyl)amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 158339094) is N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-cyclopropyl-4-nitro-N-propylaniline;4-N-cyclopropyl-4-N-propylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[prop-2-enyl(propyl)amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-cyclopropyl-4-nitro-N-propylaniline;4-N-cyclopropyl-4-N-propylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[prop-2-enyl(propyl)amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-cyclopropyl-4-nitro-N-propylaniline;4-N-cyclopropyl-4-N-propylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[prop-2-enyl(propyl)amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CCN(CCC)c1ccc(Nc2ncc(OC)c(Oc3cccc(NC(=O)C=C)c3)n2)cc1.CCCN(c1ccc(N)cc1)C1CC1.CCCN(c1ccc([N+](=O)[O-])cc1)C1CC1.
What is the InChIKey of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-cyclopropyl-4-nitro-N-propylaniline;4-N-cyclopropyl-4-N-propylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[prop-2-enyl(propyl)amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is GQYDSVYOQRSXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3.C14H12ClN3O3.C12H16N2O2.C12H18N2/c1-5-15-31(16-6-2)21-13-11-19(12-14-21)29-26-27-18-23(33-4)25(30-26)34-22-10-8-9-20(17-22)28-24(32)7-3;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-2-9-13(10-3-4-10)11-5-7-12(8-6-11)14(15)16;1-2-9-14(12-7-8-12)11-5-3-10(13)4-6-11/h5,7-14,17-18H,1,3,6,15-16H2,2,4H3,(H,28,32)(H,27,29,30);3-8H,1H2,2H3,(H,17,19);5-8,10H,2-4,9H2,1H3;3-6,12H,2,7-9,13H2,1H3.
What are the key properties of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-cyclopropyl-4-nitro-N-propylaniline;4-N-cyclopropyl-4-N-propylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[prop-2-enyl(propyl)amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-cyclopropyl-4-nitro-N-propylaniline;4-N-cyclopropyl-4-N-propylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[prop-2-enyl(propyl)amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 1175.83 g/mol, XLogP of 14.22, 26 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-cyclopropyl-4-nitro-N-propylaniline;4-N-cyclopropyl-4-N-propylbenzene-1,4-diamine;N-[3-[5-methoxy-2-[4-[prop-2-enyl(propyl)amino]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 158339094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).