4-[methyl-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]butanoic acid

C13H16N4O2 — CID 116977793

IUPAC4-[methyl-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]butanoic acid
SMILESCN(CCCC(=O)O)c1ncc(-c2cc[nH]c2)cn1
InChIInChI=1S/C13H16N4O2/c1-17(6-2-3-12(18)19)13-15-8-11(9-16-13)10-4-5-14-7-10/h4-5,7-9,14H,2-3,6H2,1H3,(H,18,19)
InChIKeyLWHPIMNWQHWODA-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.77
Rot. Bonds6

About 4-[methyl-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]butanoic acid

4-[methyl-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]butanoic acid (PubChem CID 116977793) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-[methyl-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]butanoic acid
PubChem CID116977793
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name4-[methyl-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]butanoic acid
SMILESCN(CCCC(=O)O)c1ncc(-c2cc[nH]c2)cn1
InChIInChI=1S/C13H16N4O2/c1-17(6-2-3-12(18)19)13-15-8-11(9-16-13)10-4-5-14-7-10/h4-5,7-9,14H,2-3,6H2,1H3,(H,18,19)
InChIKeyLWHPIMNWQHWODA-UHFFFAOYSA-N
XLogP1.77
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]butanoic acid (CID 116977793) is 4-[methyl-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]butanoic acid is CN(CCCC(=O)O)c1ncc(-c2cc[nH]c2)cn1.
What is the InChIKey of 4-[methyl-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]butanoic acid?
The InChIKey is LWHPIMNWQHWODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-17(6-2-3-12(18)19)13-15-8-11(9-16-13)10-4-5-14-7-10/h4-5,7-9,14H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 4-[methyl-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]butanoic acid?
4-[methyl-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]butanoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[5-(1H-pyrrol-3-yl)pyrimidin-2-yl]amino]butanoic acid is sourced from PubChem (CID 116977793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).