4-[5-amino-2-(3-cyclopropylphenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid

C18H16N4O2 — CID 174466329

IUPAC4-[5-amino-2-(3-cyclopropylphenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESNc1cnc(-c2cccc(C3CC3)c2)nc1-c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C18H16N4O2/c19-14-9-21-17(12-3-1-2-11(6-12)10-4-5-10)22-16(14)13-7-15(18(23)24)20-8-13/h1-3,6-10,20H,4-5,19H2,(H,23,24)
InChIKeyKJCUNEOGGPJRGT-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.30
Rot. Bonds4

About 4-[5-amino-2-(3-cyclopropylphenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid

4-[5-amino-2-(3-cyclopropylphenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 174466329) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-[5-amino-2-(3-cyclopropylphenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-amino-2-(3-cyclopropylphenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID174466329
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name4-[5-amino-2-(3-cyclopropylphenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESNc1cnc(-c2cccc(C3CC3)c2)nc1-c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C18H16N4O2/c19-14-9-21-17(12-3-1-2-11(6-12)10-4-5-10)22-16(14)13-7-15(18(23)24)20-8-13/h1-3,6-10,20H,4-5,19H2,(H,23,24)
InChIKeyKJCUNEOGGPJRGT-UHFFFAOYSA-N
XLogP3.30
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-2-(3-cyclopropylphenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[5-amino-2-(3-cyclopropylphenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid (CID 174466329) is 4-[5-amino-2-(3-cyclopropylphenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[5-amino-2-(3-cyclopropylphenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[5-amino-2-(3-cyclopropylphenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid is Nc1cnc(-c2cccc(C3CC3)c2)nc1-c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[5-amino-2-(3-cyclopropylphenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is KJCUNEOGGPJRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c19-14-9-21-17(12-3-1-2-11(6-12)10-4-5-10)22-16(14)13-7-15(18(23)24)20-8-13/h1-3,6-10,20H,4-5,19H2,(H,23,24).
What are the key properties of 4-[5-amino-2-(3-cyclopropylphenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[5-amino-2-(3-cyclopropylphenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-2-(3-cyclopropylphenyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 174466329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).