1-methyl-4-(2-phenylpyrimidin-5-yl)pyrrole-2-carboxylic acid

C16H13N3O2 — CID 121229531

IUPAC1-methyl-4-(2-phenylpyrimidin-5-yl)pyrrole-2-carboxylic acid
SMILESCn1cc(-c2cnc(-c3ccccc3)nc2)cc1C(=O)O
InChIInChI=1S/C16H13N3O2/c1-19-10-12(7-14(19)16(20)21)13-8-17-15(18-9-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,21)
InChIKeyMAECPVVXLAOVRG-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.85
Rot. Bonds3

About 1-methyl-4-(2-phenylpyrimidin-5-yl)pyrrole-2-carboxylic acid

1-methyl-4-(2-phenylpyrimidin-5-yl)pyrrole-2-carboxylic acid (PubChem CID 121229531) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-methyl-4-(2-phenylpyrimidin-5-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(2-phenylpyrimidin-5-yl)pyrrole-2-carboxylic acid
PubChem CID121229531
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name1-methyl-4-(2-phenylpyrimidin-5-yl)pyrrole-2-carboxylic acid
SMILESCn1cc(-c2cnc(-c3ccccc3)nc2)cc1C(=O)O
InChIInChI=1S/C16H13N3O2/c1-19-10-12(7-14(19)16(20)21)13-8-17-15(18-9-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,21)
InChIKeyMAECPVVXLAOVRG-UHFFFAOYSA-N
XLogP2.85
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-phenylpyrimidin-5-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-(2-phenylpyrimidin-5-yl)pyrrole-2-carboxylic acid (CID 121229531) is 1-methyl-4-(2-phenylpyrimidin-5-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(2-phenylpyrimidin-5-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-(2-phenylpyrimidin-5-yl)pyrrole-2-carboxylic acid is Cn1cc(-c2cnc(-c3ccccc3)nc2)cc1C(=O)O.
What is the InChIKey of 1-methyl-4-(2-phenylpyrimidin-5-yl)pyrrole-2-carboxylic acid?
The InChIKey is MAECPVVXLAOVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-19-10-12(7-14(19)16(20)21)13-8-17-15(18-9-13)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,21).
What are the key properties of 1-methyl-4-(2-phenylpyrimidin-5-yl)pyrrole-2-carboxylic acid?
1-methyl-4-(2-phenylpyrimidin-5-yl)pyrrole-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-phenylpyrimidin-5-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 121229531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).