4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid

C17H18N4O3 — CID 119353448

IUPAC4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccnc(N3CCCC3)n2)cc1
InChIInChI=1S/C17H18N4O3/c22-15(19-11-12-3-5-13(6-4-12)16(23)24)14-7-8-18-17(20-14)21-9-1-2-10-21/h3-8H,1-2,9-11H2,(H,19,22)(H,23,24)
InChIKeySTSOWHAADVUBLP-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.71
Rot. Bonds5

About 4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid

4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid (PubChem CID 119353448) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid
PubChem CID119353448
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccnc(N3CCCC3)n2)cc1
InChIInChI=1S/C17H18N4O3/c22-15(19-11-12-3-5-13(6-4-12)16(23)24)14-7-8-18-17(20-14)21-9-1-2-10-21/h3-8H,1-2,9-11H2,(H,19,22)(H,23,24)
InChIKeySTSOWHAADVUBLP-UHFFFAOYSA-N
XLogP1.71
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide
CID 109303801
2-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305661
N-[(4-methoxyphenyl)methyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298248
N-(1,3-benzodioxol-5-ylmethyl)-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298249
N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297498
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302036
2-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109302376
N-[(4-methylphenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109298970
N-[2-(4-fluorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297501
2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109302990
N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109298973
N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 166191278

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid (CID 119353448) is 4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2ccnc(N3CCCC3)n2)cc1.
What is the InChIKey of 4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid?
The InChIKey is STSOWHAADVUBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-15(19-11-12-3-5-13(6-4-12)16(23)24)14-7-8-18-17(20-14)21-9-1-2-10-21/h3-8H,1-2,9-11H2,(H,19,22)(H,23,24).
What are the key properties of 4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid?
4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid has a molecular weight of 326.36 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 119353448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).