4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid

C20H17N5O4 — CID 10222039

IUPAC4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3cccnc3)ncn2)cc1
InChIInChI=1S/C20H17N5O4/c26-18(22-10-13-3-5-15(6-4-13)20(28)29)16-8-17(25-12-24-16)19(27)23-11-14-2-1-7-21-9-14/h1-9,12H,10-11H2,(H,22,26)(H,23,27)(H,28,29)
InChIKeyGUHHTBCVGAYIPA-UHFFFAOYSA-N
MW391.39 g/mol
LogP1.43
Rot. Bonds7

About 4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid

4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 10222039) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid
PubChem CID10222039
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3cccnc3)ncn2)cc1
InChIInChI=1S/C20H17N5O4/c26-18(22-10-13-3-5-15(6-4-13)20(28)29)16-8-17(25-12-24-16)19(27)23-11-14-2-1-7-21-9-14/h1-9,12H,10-11H2,(H,22,26)(H,23,27)(H,28,29)
InChIKeyGUHHTBCVGAYIPA-UHFFFAOYSA-N
XLogP1.43
TPSA134.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
4-chloro-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 25345003
6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylic acid
CID 43558442
6-(cyclohexylamino)-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109341836
6-(3,5-dimethylanilino)-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109350041
6-(2-chloroanilino)-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109350057
6-(2-methylanilino)-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109350032
2-hydroxy-5-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 71429790
4-(aminomethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 28545926
6-(3-chloro-4-methylanilino)-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109350063
5-[[(2-pyridin-3-ylacetyl)amino]methyl]pyridine-2-carboxylic acid
CID 81099829
N-(pyridin-3-ylmethyl)-4-pyrrol-1-ylpyridine-2-carboxamide
CID 71801417

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid (CID 10222039) is 4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3cccnc3)ncn2)cc1.
What is the InChIKey of 4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is GUHHTBCVGAYIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c26-18(22-10-13-3-5-15(6-4-13)20(28)29)16-8-17(25-12-24-16)19(27)23-11-14-2-1-7-21-9-14/h1-9,12H,10-11H2,(H,22,26)(H,23,27)(H,28,29).
What are the key properties of 4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid?
4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 391.39 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(pyridin-3-ylmethylcarbamoyl)pyrimidine-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 10222039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).