N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine

C17H18N8O — CID 31075696

IUPACN-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine
SMILESCOc1ccc2nc(CCNc3nccc(-c4ncnn4C)n3)[nH]c2c1
InChIInChI=1S/C17H18N8O/c1-25-16(20-10-21-25)13-5-7-18-17(24-13)19-8-6-15-22-12-4-3-11(26-2)9-14(12)23-15/h3-5,7,9-10H,6,8H2,1-2H3,(H,22,23)(H,18,19,24)
InChIKeyKJJZQYGRSTVLEG-UHFFFAOYSA-N
MW350.39 g/mol
LogP1.81
Rot. Bonds6

About N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine

N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine (PubChem CID 31075696) has the molecular formula C17H18N8O and a molecular weight of 350.39 g/mol. Its IUPAC name is N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine
PubChem CID31075696
Molecular FormulaC17H18N8O
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC NameN-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine
SMILESCOc1ccc2nc(CCNc3nccc(-c4ncnn4C)n3)[nH]c2c1
InChIInChI=1S/C17H18N8O/c1-25-16(20-10-21-25)13-5-7-18-17(24-13)19-8-6-15-22-12-4-3-11(26-2)9-14(12)23-15/h3-5,7,9-10H,6,8H2,1-2H3,(H,22,23)(H,18,19,24)
InChIKeyKJJZQYGRSTVLEG-UHFFFAOYSA-N
XLogP1.81
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine (CID 31075696) is N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine is COc1ccc2nc(CCNc3nccc(-c4ncnn4C)n3)[nH]c2c1.
What is the InChIKey of N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine?
The InChIKey is KJJZQYGRSTVLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O/c1-25-16(20-10-21-25)13-5-7-18-17(24-13)19-8-6-15-22-12-4-3-11(26-2)9-14(12)23-15/h3-5,7,9-10H,6,8H2,1-2H3,(H,22,23)(H,18,19,24).
What are the key properties of N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine?
N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine has a molecular weight of 350.39 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 31075696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).