N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide

C27H36N6O3 — CID 45488487

IUPACN-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNc2nc(NCCCN(C)C)ncc2C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C27H36N6O3/c1-33(2)16-8-14-29-27-31-19-22(26(34)30-18-21-9-6-5-7-10-21)25(32-27)28-15-13-20-11-12-23(35-3)24(17-20)36-4/h5-7,9-12,17,19H,8,13-16,18H2,1-4H3,(H,30,34)(H2,28,29,31,32)
InChIKeyXOLBKAAMPLPXTJ-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.44
Rot. Bonds14

About N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide

N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide (PubChem CID 45488487) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide
PubChem CID45488487
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC NameN-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNc2nc(NCCCN(C)C)ncc2C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C27H36N6O3/c1-33(2)16-8-14-29-27-31-19-22(26(34)30-18-21-9-6-5-7-10-21)25(32-27)28-15-13-20-11-12-23(35-3)24(17-20)36-4/h5-7,9-12,17,19H,8,13-16,18H2,1-4H3,(H,30,34)(H2,28,29,31,32)
InChIKeyXOLBKAAMPLPXTJ-UHFFFAOYSA-N
XLogP3.44
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Diaveridine
CID 21453
2,4-Pyrimidinediamine, 5-((3-methoxy-4-(phenylmethoxy)phenyl)methyl)-
CID 463124
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-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}ethyl)pyrimidine-5-carboxamide
CID 16108905
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
5-[[4-Methoxy-3-(phenylmethoxy)phenyl]methyl]-2,4-pyrimidinediamine
CID 11450525
4-(Cyclopentylamino)-2-[(2-Methoxybenzyl)amino]-N-[3-(2-Oxopyrrolidin-1-Yl)propyl]pyrimidine-5-Carboxamide
CID 70789756
5-(4-(Benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-diamine
CID 11046337

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide (CID 45488487) is N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide is COc1ccc(CCNc2nc(NCCCN(C)C)ncc2C(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide?
The InChIKey is XOLBKAAMPLPXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-33(2)16-8-14-29-27-31-19-22(26(34)30-18-21-9-6-5-7-10-21)25(32-27)28-15-13-20-11-12-23(35-3)24(17-20)36-4/h5-7,9-12,17,19H,8,13-16,18H2,1-4H3,(H,30,34)(H2,28,29,31,32).
What are the key properties of N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide?
N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 3.44, 14 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-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 45488487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).