5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methoxyphenyl)-1H-pyrrole-3-carboxylic acid

C16H13ClN4O3 — CID 141428963

IUPAC5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methoxyphenyl)-1H-pyrrole-3-carboxylic acid
SMILESCOc1ccc(Cl)c(-c2[nH]c(-c3ccnc(N)n3)cc2C(=O)O)c1
InChIInChI=1S/C16H13ClN4O3/c1-24-8-2-3-11(17)9(6-8)14-10(15(22)23)7-13(20-14)12-4-5-19-16(18)21-12/h2-7,20H,1H3,(H,22,23)(H2,18,19,21)
InChIKeyINHJLEGFFOVEBV-UHFFFAOYSA-N
MW344.76 g/mol
LogP3.08
Rot. Bonds4

About 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methoxyphenyl)-1H-pyrrole-3-carboxylic acid

5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methoxyphenyl)-1H-pyrrole-3-carboxylic acid (PubChem CID 141428963) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methoxyphenyl)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methoxyphenyl)-1H-pyrrole-3-carboxylic acid
PubChem CID141428963
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methoxyphenyl)-1H-pyrrole-3-carboxylic acid
SMILESCOc1ccc(Cl)c(-c2[nH]c(-c3ccnc(N)n3)cc2C(=O)O)c1
InChIInChI=1S/C16H13ClN4O3/c1-24-8-2-3-11(17)9(6-8)14-10(15(22)23)7-13(20-14)12-4-5-19-16(18)21-12/h2-7,20H,1H3,(H,22,23)(H2,18,19,21)
InChIKeyINHJLEGFFOVEBV-UHFFFAOYSA-N
XLogP3.08
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methoxyphenyl)-1H-pyrrole-3-carboxamide
CID 66571006
2-[2-Chloro-5-(trifluoromethyloxy)phenyl]-5-(2-aminopyrimidine-4-yl)-1H-pyrrole-3-carboxamide
CID 66571075
2-(5-chloro-2-methylphenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
CID 118712812
5-(2-aminopyrimidin-4-yl)-2-(2-fluoro-3-methoxyphenyl)-1H-pyrrole-3-carboxamide
CID 24809833
US10273222, Example 32
CID 90407372
US10273222, Example 30
CID 90407428
5-(2-aminopyrimidin-4-yl)-2-(2-methoxyphenyl)-1H-pyrrole-3-carboxamide
CID 57659324
2-{2-[(4-Chlorophenoxy)methyl]pyrimidin-4-yl}isonicotinic acid
CID 56863320
2-(2-{[2-(5-Methyl-2-furyl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid
CID 70743386
4-(3-Methoxyphenyl)-2-{[(pyridin-3-yl)methyl]amino}pyrimidine-5-carboxylic acid
CID 91915954
4-(3-Methoxyphenyl)-2-{[(pyridin-4-YL)methyl]amino}pyrimidine-5-carboxylic acid
CID 91905885
5-(2-aminopyrimidin-4-yl)-2-(2-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carboxamide
CID 24809897

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methoxyphenyl)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methoxyphenyl)-1H-pyrrole-3-carboxylic acid (CID 141428963) is 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methoxyphenyl)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methoxyphenyl)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methoxyphenyl)-1H-pyrrole-3-carboxylic acid is COc1ccc(Cl)c(-c2[nH]c(-c3ccnc(N)n3)cc2C(=O)O)c1.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methoxyphenyl)-1H-pyrrole-3-carboxylic acid?
The InChIKey is INHJLEGFFOVEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-24-8-2-3-11(17)9(6-8)14-10(15(22)23)7-13(20-14)12-4-5-19-16(18)21-12/h2-7,20H,1H3,(H,22,23)(H2,18,19,21).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methoxyphenyl)-1H-pyrrole-3-carboxylic acid?
5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methoxyphenyl)-1H-pyrrole-3-carboxylic acid has a molecular weight of 344.76 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-2-(2-chloro-5-methoxyphenyl)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 141428963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).