3-methyl-2-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine

C13H18N4 — CID 116903216

IUPAC3-methyl-2-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine
SMILESCC(C)C(CN)c1nccc(-c2cc[nH]c2)n1
InChIInChI=1S/C13H18N4/c1-9(2)11(7-14)13-16-6-4-12(17-13)10-3-5-15-8-10/h3-6,8-9,11,15H,7,14H2,1-2H3
InChIKeyGWOLPIQWYUQCLQ-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.17
Rot. Bonds4

About 3-methyl-2-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine

3-methyl-2-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine (PubChem CID 116903216) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-methyl-2-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine
PubChem CID116903216
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name3-methyl-2-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine
SMILESCC(C)C(CN)c1nccc(-c2cc[nH]c2)n1
InChIInChI=1S/C13H18N4/c1-9(2)11(7-14)13-16-6-4-12(17-13)10-3-5-15-8-10/h3-6,8-9,11,15H,7,14H2,1-2H3
InChIKeyGWOLPIQWYUQCLQ-UHFFFAOYSA-N
XLogP2.17
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine?
The IUPAC name of 3-methyl-2-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine (CID 116903216) is 3-methyl-2-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-2-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine?
The canonical SMILES for 3-methyl-2-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine is CC(C)C(CN)c1nccc(-c2cc[nH]c2)n1.
What is the InChIKey of 3-methyl-2-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine?
The InChIKey is GWOLPIQWYUQCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-9(2)11(7-14)13-16-6-4-12(17-13)10-3-5-15-8-10/h3-6,8-9,11,15H,7,14H2,1-2H3.
What are the key properties of 3-methyl-2-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine?
3-methyl-2-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine has a molecular weight of 230.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(1H-pyrrol-3-yl)pyrimidin-2-yl]butan-1-amine is sourced from PubChem (CID 116903216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).