2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid

C18H22N6O3 — CID 58098802

IUPAC2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESCC(=O)Nc1cccc(Nc2ncc(C(=O)O)c(NCC3CCNC3)n2)c1
InChIInChI=1S/C18H22N6O3/c1-11(25)22-13-3-2-4-14(7-13)23-18-21-10-15(17(26)27)16(24-18)20-9-12-5-6-19-8-12/h2-4,7,10,12,19H,5-6,8-9H2,1H3,(H,22,25)(H,26,27)(H2,20,21,23,24)
InChIKeyYQQWYJRFFJHXME-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.90
Rot. Bonds7

About 2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid

2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid (PubChem CID 58098802) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid
PubChem CID58098802
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESCC(=O)Nc1cccc(Nc2ncc(C(=O)O)c(NCC3CCNC3)n2)c1
InChIInChI=1S/C18H22N6O3/c1-11(25)22-13-3-2-4-14(7-13)23-18-21-10-15(17(26)27)16(24-18)20-9-12-5-6-19-8-12/h2-4,7,10,12,19H,5-6,8-9H2,1H3,(H,22,25)(H,26,27)(H2,20,21,23,24)
InChIKeyYQQWYJRFFJHXME-UHFFFAOYSA-N
XLogP1.90
TPSA128.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108903
2-(2-Aminoethylamino)-4-(phenylamino)pyrimidine-5-carboxamide
CID 22958832
4-(3-methylanilino)-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide
CID 56659303
4-[(4-aminocyclohexyl)methylamino]-2-(butylamino)-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 72551070
4-(Benzylamino)-2-{[4-(3-hydroxypyrrolidine-1-yl)phenyl]amino}pyrimidine-5-carboxamide
CID 44561427
4-(Benzylamino)-2-[(4-pyrrolidine-1-ylphenyl)-amino]pyrimidine-5-carboxamide
CID 44561429
4-anilino-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
CID 45488391
4-anilino-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488775
4-(3-methylanilino)-2-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidine-5-carboxamide
CID 56659304
4-(3-methylanilino)-2-[[(3S)-pyrrolidin-3-yl]amino]pyrimidine-5-carboxamide
CID 56666236
4-(4-fluoroanilino)-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 145988251
5-Pyrimidinecarboxylic acid, 4-(alpha,alpha,alpha-trifluoro-m-toluidino)-
CID 201641

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid (CID 58098802) is 2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid is CC(=O)Nc1cccc(Nc2ncc(C(=O)O)c(NCC3CCNC3)n2)c1.
What is the InChIKey of 2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid?
The InChIKey is YQQWYJRFFJHXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-11(25)22-13-3-2-4-14(7-13)23-18-21-10-15(17(26)27)16(24-18)20-9-12-5-6-19-8-12/h2-4,7,10,12,19H,5-6,8-9H2,1H3,(H,22,25)(H,26,27)(H2,20,21,23,24).
What are the key properties of 2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid?
2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 1.90, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidoanilino)-4-(pyrrolidin-3-ylmethylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 58098802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).