N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide

C29H38N6O3 — CID 45488718

IUPACN-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNc2nc(NCCC3CCCN3C)ncc2C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C29H38N6O3/c1-35-17-7-10-23(35)14-16-31-29-33-20-24(28(36)32-19-22-8-5-4-6-9-22)27(34-29)30-15-13-21-11-12-25(37-2)26(18-21)38-3/h4-6,8-9,11-12,18,20,23H,7,10,13-17,19H2,1-3H3,(H,32,36)(H2,30,31,33,34)
InChIKeyJNLFFMSGOXSODK-UHFFFAOYSA-N
MW518.66 g/mol
LogP3.97
Rot. Bonds13

About N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide

N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide (PubChem CID 45488718) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
PubChem CID45488718
Molecular FormulaC29H38N6O3
Molecular Weight518.66 g/mol
Exact Mass518.30
IUPAC NameN-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNc2nc(NCCC3CCCN3C)ncc2C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C29H38N6O3/c1-35-17-7-10-23(35)14-16-31-29-33-20-24(28(36)32-19-22-8-5-4-6-9-22)27(34-29)30-15-13-21-11-12-25(37-2)26(18-21)38-3/h4-6,8-9,11-12,18,20,23H,7,10,13-17,19H2,1-3H3,(H,32,36)(H2,30,31,33,34)
InChIKeyJNLFFMSGOXSODK-UHFFFAOYSA-N
XLogP3.97
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-cyano-4-(cyclohexylamino)-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 16108888
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 16108890
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 16108891
2-cyano-4-(cyclohexylamino)-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 16108901
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{3-[2-(1H-imidazol-1-yl)ethoxy]-4-methoxyphenyl}ethyl)pyrimidine-5-carboxamide
CID 16108895
(2E)-3-[5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-propyl-2(1H)-phthalazinyl]-2-propen-1-one
CID 42627761
4-(Cyclopentylamino)-2-[(2-Methoxybenzyl)amino]-N-[3-(2-Oxopyrrolidin-1-Yl)propyl]pyrimidine-5-Carboxamide
CID 70789756
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-methyl-2-piperazineacetamide
CID 16115900
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(3-methylbutyl)-2-piperazineacetamide
CID 16115112
1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]-2-piperidineacetamide
CID 16115233
1-[2-(1H-imidazol-1-yl)-4-pyrimidinyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidineacetamide
CID 16116564
1-(1-cyclopentylphthalazin-2(1H)-yl)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)prop-2-en-1-one
CID 45267084

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide (CID 45488718) is N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide is COc1ccc(CCNc2nc(NCCC3CCCN3C)ncc2C(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide?
The InChIKey is JNLFFMSGOXSODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-35-17-7-10-23(35)14-16-31-29-33-20-24(28(36)32-19-22-8-5-4-6-9-22)27(34-29)30-15-13-21-11-12-25(37-2)26(18-21)38-3/h4-6,8-9,11-12,18,20,23H,7,10,13-17,19H2,1-3H3,(H,32,36)(H2,30,31,33,34).
What are the key properties of N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide?
N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 3.97, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 45488718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).