[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dichlorophenyl)-N-methylcarbamate

C35H40Cl2N6O3 — CID 91041948

IUPAC[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dichlorophenyl)-N-methylcarbamate
SMILESCCN(CC)CCCNC(=O)c1cccc(Nc2nc(OC(=O)N(C)c3cc(Cl)ccc3Cl)cc(-c3ccc(C)c(C)c3C)n2)c1
InChIInChI=1S/C35H40Cl2N6O3/c1-7-43(8-2)18-10-17-38-33(44)25-11-9-12-27(19-25)39-34-40-30(28-15-13-22(3)23(4)24(28)5)21-32(41-34)46-35(45)42(6)31-20-26(36)14-16-29(31)37/h9,11-16,19-21H,7-8,10,17-18H2,1-6H3,(H,38,44)(H,39,40,41)
InChIKeyZJKCQWVZHRWHOJ-UHFFFAOYSA-N
MW663.65 g/mol
LogP8.22
Rot. Bonds12

About [2-[3-[3-(diethylamino)propylcarbamoyl]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dichlorophenyl)-N-methylcarbamate

[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dichlorophenyl)-N-methylcarbamate (PubChem CID 91041948) has the molecular formula C35H40Cl2N6O3 and a molecular weight of 663.65 g/mol. Its IUPAC name is [2-[3-[3-(diethylamino)propylcarbamoyl]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dichlorophenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dichlorophenyl)-N-methylcarbamate
PubChem CID91041948
Molecular FormulaC35H40Cl2N6O3
Molecular Weight663.65 g/mol
Exact Mass662.25
IUPAC Name[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dichlorophenyl)-N-methylcarbamate
SMILESCCN(CC)CCCNC(=O)c1cccc(Nc2nc(OC(=O)N(C)c3cc(Cl)ccc3Cl)cc(-c3ccc(C)c(C)c3C)n2)c1
InChIInChI=1S/C35H40Cl2N6O3/c1-7-43(8-2)18-10-17-38-33(44)25-11-9-12-27(19-25)39-34-40-30(28-15-13-22(3)23(4)24(28)5)21-32(41-34)46-35(45)42(6)31-20-26(36)14-16-29(31)37/h9,11-16,19-21H,7-8,10,17-18H2,1-6H3,(H,38,44)(H,39,40,41)
InChIKeyZJKCQWVZHRWHOJ-UHFFFAOYSA-N
XLogP8.22
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.65
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[2-(diethylamino)ethylcarbamoyl]anilino]-6-(2,3-dimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
CID 91158378
2,5-dichloro-N-[3-(diethylamino)propyl]benzamide
CID 2165306
N-[3-(diethylamino)propyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796560
N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780131
(2,6-dimethylphenyl) N-[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
CID 69063116
N-[3-(diethylamino)propyl]-3-[(6-phenylpyridazin-3-yl)amino]benzamide
CID 50778604
N-[3-(diethylamino)propyl]-3-[3-(2-pyridin-4-ylethenyl)anilino]benzamide
CID 67055113
[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dimethoxyphenyl)-N-methylcarbamate
CID 91408195
3-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 13140655
3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N-[3-(diethylamino)propyl]benzamide
CID 59757784
5-chloro-N-[3-(diethylamino)propyl]-2-methoxybenzamide
CID 4632919
N-[3-(dimethylamino)propyl]-3-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 44623508

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-(diethylamino)propylcarbamoyl]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dichlorophenyl)-N-methylcarbamate?
The IUPAC name of [2-[3-[3-(diethylamino)propylcarbamoyl]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dichlorophenyl)-N-methylcarbamate (CID 91041948) is [2-[3-[3-(diethylamino)propylcarbamoyl]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dichlorophenyl)-N-methylcarbamate.
What is the SMILES notation for [2-[3-[3-(diethylamino)propylcarbamoyl]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dichlorophenyl)-N-methylcarbamate?
The canonical SMILES for [2-[3-[3-(diethylamino)propylcarbamoyl]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dichlorophenyl)-N-methylcarbamate is CCN(CC)CCCNC(=O)c1cccc(Nc2nc(OC(=O)N(C)c3cc(Cl)ccc3Cl)cc(-c3ccc(C)c(C)c3C)n2)c1.
What is the InChIKey of [2-[3-[3-(diethylamino)propylcarbamoyl]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dichlorophenyl)-N-methylcarbamate?
The InChIKey is ZJKCQWVZHRWHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40Cl2N6O3/c1-7-43(8-2)18-10-17-38-33(44)25-11-9-12-27(19-25)39-34-40-30(28-15-13-22(3)23(4)24(28)5)21-32(41-34)46-35(45)42(6)31-20-26(36)14-16-29(31)37/h9,11-16,19-21H,7-8,10,17-18H2,1-6H3,(H,38,44)(H,39,40,41).
What are the key properties of [2-[3-[3-(diethylamino)propylcarbamoyl]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dichlorophenyl)-N-methylcarbamate?
[2-[3-[3-(diethylamino)propylcarbamoyl]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dichlorophenyl)-N-methylcarbamate has a molecular weight of 663.65 g/mol, XLogP of 8.22, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-(diethylamino)propylcarbamoyl]anilino]-6-(2,3,4-trimethylphenyl)pyrimidin-4-yl] N-(2,5-dichlorophenyl)-N-methylcarbamate is sourced from PubChem (CID 91041948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).