3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid

C13H15N3O2 — CID 116894215

IUPAC3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid
SMILESCc1cc(-c2ccc[nH]2)nc(C(C)CC(=O)O)n1
InChIInChI=1S/C13H15N3O2/c1-8(6-12(17)18)13-15-9(2)7-11(16-13)10-4-3-5-14-10/h3-5,7-8,14H,6H2,1-2H3,(H,17,18)
InChIKeyKZOOGKQIYUBKLP-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.36
Rot. Bonds4

About 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid

3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid (PubChem CID 116894215) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid
PubChem CID116894215
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid
SMILESCc1cc(-c2ccc[nH]2)nc(C(C)CC(=O)O)n1
InChIInChI=1S/C13H15N3O2/c1-8(6-12(17)18)13-15-9(2)7-11(16-13)10-4-3-5-14-10/h3-5,7-8,14H,6H2,1-2H3,(H,17,18)
InChIKeyKZOOGKQIYUBKLP-UHFFFAOYSA-N
XLogP2.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methyl-6-pyridin-2-ylpyrimidin-2-yl)butanoic acid
CID 116894218
4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid
CID 116894140
N-methyl-2-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butan-1-amine
CID 116896598
3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid
CID 116902333
3-amino-3-(4-methyl-6-phenylpyrimidin-2-yl)propanoic acid
CID 116895914
3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanenitrile
CID 116895123
3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 136984595
4-methyl-2-piperidin-4-yl-6-(1H-pyrrol-2-yl)pyrimidine
CID 116893449
3-([1,2,4]triazolo[1,5-a]pyridin-2-yl)butanoic acid
CID 116989392
2-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]acetic acid
CID 116965645
(2S)-2-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]butanamide
CID 35542167
3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 136988948

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid?
The IUPAC name of 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid (CID 116894215) is 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid.
What is the SMILES notation for 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid?
The canonical SMILES for 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid is Cc1cc(-c2ccc[nH]2)nc(C(C)CC(=O)O)n1.
What is the InChIKey of 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid?
The InChIKey is KZOOGKQIYUBKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8(6-12(17)18)13-15-9(2)7-11(16-13)10-4-3-5-14-10/h3-5,7-8,14H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid?
3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid is sourced from PubChem (CID 116894215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).