2-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide

C21H22N6O — CID 109306986

IUPAC2-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1ccnc(NCc2ccccn2)n1
InChIInChI=1S/C21H22N6O/c28-20(25-16-6-8-18(9-7-16)27-13-3-4-14-27)19-10-12-23-21(26-19)24-15-17-5-1-2-11-22-17/h1-2,5-12H,3-4,13-15H2,(H,25,28)(H,23,24,26)
InChIKeyDVWWYUHWZKOXDE-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.34
Rot. Bonds6

About 2-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide

2-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide (PubChem CID 109306986) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
PubChem CID109306986
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1ccnc(NCc2ccccn2)n1
InChIInChI=1S/C21H22N6O/c28-20(25-16-6-8-18(9-7-16)27-13-3-4-14-27)19-10-12-23-21(26-19)24-15-17-5-1-2-11-22-17/h1-2,5-12H,3-4,13-15H2,(H,25,28)(H,23,24,26)
InChIKeyDVWWYUHWZKOXDE-UHFFFAOYSA-N
XLogP3.34
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 109212916
N-(4-piperidin-1-ylphenyl)-5-(pyridin-2-ylmethylamino)pyridine-2-carboxamide
CID 109191130
N-(4-bromophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109306960
N-(4-piperidin-1-ylphenyl)-6-(pyridin-2-ylmethylamino)pyridazine-3-carboxamide
CID 109120760
N-(4-piperidin-1-ylphenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109307275
N-(3,4-dichlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109307006
N-(4-ethoxyphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109306966
2-(3-methoxypropylamino)-N-(4-piperidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109300112
N-(4-bromo-3-methylphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109306996
2,2-dimethyl-N-(pyridin-2-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108963447
N-[4-[(4-piperidin-1-ylphenyl)carbamoyl]phenyl]pyridine-2-carboxamide
CID 46489538
N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide
CID 55856932

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide (CID 109306986) is 2-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide is O=C(Nc1ccc(N2CCCC2)cc1)c1ccnc(NCc2ccccn2)n1.
What is the InChIKey of 2-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
The InChIKey is DVWWYUHWZKOXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c28-20(25-16-6-8-18(9-7-16)27-13-3-4-14-27)19-10-12-23-21(26-19)24-15-17-5-1-2-11-22-17/h1-2,5-12H,3-4,13-15H2,(H,25,28)(H,23,24,26).
What are the key properties of 2-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
2-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109306986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).