3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine

C15H17N5 — CID 116898218

IUPAC3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine
SMILESCC(CCN)c1nccc(-c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C15H17N5/c1-10(4-6-16)15-17-7-5-12(20-15)11-2-3-13-14(8-11)19-9-18-13/h2-3,5,7-10H,4,6,16H2,1H3,(H,18,19)
InChIKeyGOTHEVQNIJZIGB-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.47
Rot. Bonds4

About 3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine

3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine (PubChem CID 116898218) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine.

Molecular Properties

Compound Name3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine
PubChem CID116898218
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine
SMILESCC(CCN)c1nccc(-c2ccc3nc[nH]c3c2)n1
InChIInChI=1S/C15H17N5/c1-10(4-6-16)15-17-7-5-12(20-15)11-2-3-13-14(8-11)19-9-18-13/h2-3,5,7-10H,4,6,16H2,1H3,(H,18,19)
InChIKeyGOTHEVQNIJZIGB-UHFFFAOYSA-N
XLogP2.47
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine?
The IUPAC name of 3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine (CID 116898218) is 3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine.
What is the SMILES notation for 3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine?
The canonical SMILES for 3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine is CC(CCN)c1nccc(-c2ccc3nc[nH]c3c2)n1.
What is the InChIKey of 3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine?
The InChIKey is GOTHEVQNIJZIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c1-10(4-6-16)15-17-7-5-12(20-15)11-2-3-13-14(8-11)19-9-18-13/h2-3,5,7-10H,4,6,16H2,1H3,(H,18,19).
What are the key properties of 3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine?
3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine has a molecular weight of 267.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]butan-1-amine is sourced from PubChem (CID 116898218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).