2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide

C21H23N5O3 — CID 109307040

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(CCNc2nccc(C(=O)NCc3ccccn3)n2)cc1OC
InChIInChI=1S/C21H23N5O3/c1-28-18-7-6-15(13-19(18)29-2)8-11-23-21-24-12-9-17(26-21)20(27)25-14-16-5-3-4-10-22-16/h3-7,9-10,12-13H,8,11,14H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyKXVQRPGPHPSFCJ-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.47
Rot. Bonds9

About 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide

2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 109307040) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
PubChem CID109307040
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(CCNc2nccc(C(=O)NCc3ccccn3)n2)cc1OC
InChIInChI=1S/C21H23N5O3/c1-28-18-7-6-15(13-19(18)29-2)8-11-23-21-24-12-9-17(26-21)20(27)25-14-16-5-3-4-10-22-16/h3-7,9-10,12-13H,8,11,14H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyKXVQRPGPHPSFCJ-UHFFFAOYSA-N
XLogP2.47
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(2-methoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307030
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893149
N-[2-(2-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109306886
2-(3-methoxypropylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109299997
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide
CID 108963351
2-[3-(dimethylamino)propylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109301703
2-(butylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109296339
2-[(3,4-dimethoxyphenyl)methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304602
2-(3-methylbutylamino)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109307058
2-[(3,4-dimethoxyphenyl)methylamino]-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109303450
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109309712
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-(pyridin-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109136877

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide (CID 109307040) is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide is COc1ccc(CCNc2nccc(C(=O)NCc3ccccn3)n2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is KXVQRPGPHPSFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-28-18-7-6-15(13-19(18)29-2)8-11-23-21-24-12-9-17(26-21)20(27)25-14-16-5-3-4-10-22-16/h3-7,9-10,12-13H,8,11,14H2,1-2H3,(H,25,27)(H,23,24,26).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide?
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109307040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).