5-(6-aminopyrimidin-4-yl)-3-(5-chloro-2-methylphenyl)-1H-pyrrole-2-carboxylic acid

C16H13ClN4O2 — CID 90034345

IUPAC5-(6-aminopyrimidin-4-yl)-3-(5-chloro-2-methylphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(Cl)cc1-c1cc(-c2cc(N)ncn2)[nH]c1C(=O)O
InChIInChI=1S/C16H13ClN4O2/c1-8-2-3-9(17)4-10(8)11-5-13(21-15(11)16(22)23)12-6-14(18)20-7-19-12/h2-7,21H,1H3,(H,22,23)(H2,18,19,20)
InChIKeyFRLYEWFNNRVEKD-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.38
Rot. Bonds3

About 5-(6-aminopyrimidin-4-yl)-3-(5-chloro-2-methylphenyl)-1H-pyrrole-2-carboxylic acid

5-(6-aminopyrimidin-4-yl)-3-(5-chloro-2-methylphenyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 90034345) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is 5-(6-aminopyrimidin-4-yl)-3-(5-chloro-2-methylphenyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-aminopyrimidin-4-yl)-3-(5-chloro-2-methylphenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID90034345
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name5-(6-aminopyrimidin-4-yl)-3-(5-chloro-2-methylphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(Cl)cc1-c1cc(-c2cc(N)ncn2)[nH]c1C(=O)O
InChIInChI=1S/C16H13ClN4O2/c1-8-2-3-9(17)4-10(8)11-5-13(21-15(11)16(22)23)12-6-14(18)20-7-19-12/h2-7,21H,1H3,(H,22,23)(H2,18,19,20)
InChIKeyFRLYEWFNNRVEKD-UHFFFAOYSA-N
XLogP3.38
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(6-aminopyrimidin-4-yl)-3-(5-chloro-2-methylphenyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-aminopyrimidin-4-yl)-3-(5-chloro-2-methylphenyl)-1H-pyrrole-2-carboxylic acid (CID 90034345) is 5-(6-aminopyrimidin-4-yl)-3-(5-chloro-2-methylphenyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(6-aminopyrimidin-4-yl)-3-(5-chloro-2-methylphenyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-aminopyrimidin-4-yl)-3-(5-chloro-2-methylphenyl)-1H-pyrrole-2-carboxylic acid is Cc1ccc(Cl)cc1-c1cc(-c2cc(N)ncn2)[nH]c1C(=O)O.
What is the InChIKey of 5-(6-aminopyrimidin-4-yl)-3-(5-chloro-2-methylphenyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is FRLYEWFNNRVEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c1-8-2-3-9(17)4-10(8)11-5-13(21-15(11)16(22)23)12-6-14(18)20-7-19-12/h2-7,21H,1H3,(H,22,23)(H2,18,19,20).
What are the key properties of 5-(6-aminopyrimidin-4-yl)-3-(5-chloro-2-methylphenyl)-1H-pyrrole-2-carboxylic acid?
5-(6-aminopyrimidin-4-yl)-3-(5-chloro-2-methylphenyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 328.76 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-aminopyrimidin-4-yl)-3-(5-chloro-2-methylphenyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 90034345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).