4-amino-7,8-dimethylspiro[1H-pyrimido[1,2-a]benzimidazole-2,1'-cyclopentane]-3-carbonitrile

C17H19N5 — CID 137147612

IUPAC4-amino-7,8-dimethylspiro[1H-pyrimido[1,2-a]benzimidazole-2,1'-cyclopentane]-3-carbonitrile
SMILESCc1cc2nc3n(c2cc1C)C(N)=C(C#N)C1(CCCC1)N3
InChIInChI=1S/C17H19N5/c1-10-7-13-14(8-11(10)2)22-15(19)12(9-18)17(5-3-4-6-17)21-16(22)20-13/h7-8H,3-6,19H2,1-2H3,(H,20,21)
InChIKeyMJNAHFOKXDJXOC-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.04
Rot. Bonds

About 4-amino-7,8-dimethylspiro[1H-pyrimido[1,2-a]benzimidazole-2,1'-cyclopentane]-3-carbonitrile

4-amino-7,8-dimethylspiro[1H-pyrimido[1,2-a]benzimidazole-2,1'-cyclopentane]-3-carbonitrile (PubChem CID 137147612) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-amino-7,8-dimethylspiro[1H-pyrimido[1,2-a]benzimidazole-2,1'-cyclopentane]-3-carbonitrile.

Molecular Properties

Compound Name4-amino-7,8-dimethylspiro[1H-pyrimido[1,2-a]benzimidazole-2,1'-cyclopentane]-3-carbonitrile
PubChem CID137147612
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC Name4-amino-7,8-dimethylspiro[1H-pyrimido[1,2-a]benzimidazole-2,1'-cyclopentane]-3-carbonitrile
SMILESCc1cc2nc3n(c2cc1C)C(N)=C(C#N)C1(CCCC1)N3
InChIInChI=1S/C17H19N5/c1-10-7-13-14(8-11(10)2)22-15(19)12(9-18)17(5-3-4-6-17)21-16(22)20-13/h7-8H,3-6,19H2,1-2H3,(H,20,21)
InChIKeyMJNAHFOKXDJXOC-UHFFFAOYSA-N
XLogP3.04
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7,8-dimethylspiro[1H-pyrimido[1,2-a]benzimidazole-2,1'-cyclopentane]-3-carbonitrile?
The IUPAC name of 4-amino-7,8-dimethylspiro[1H-pyrimido[1,2-a]benzimidazole-2,1'-cyclopentane]-3-carbonitrile (CID 137147612) is 4-amino-7,8-dimethylspiro[1H-pyrimido[1,2-a]benzimidazole-2,1'-cyclopentane]-3-carbonitrile.
What is the SMILES notation for 4-amino-7,8-dimethylspiro[1H-pyrimido[1,2-a]benzimidazole-2,1'-cyclopentane]-3-carbonitrile?
The canonical SMILES for 4-amino-7,8-dimethylspiro[1H-pyrimido[1,2-a]benzimidazole-2,1'-cyclopentane]-3-carbonitrile is Cc1cc2nc3n(c2cc1C)C(N)=C(C#N)C1(CCCC1)N3.
What is the InChIKey of 4-amino-7,8-dimethylspiro[1H-pyrimido[1,2-a]benzimidazole-2,1'-cyclopentane]-3-carbonitrile?
The InChIKey is MJNAHFOKXDJXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5/c1-10-7-13-14(8-11(10)2)22-15(19)12(9-18)17(5-3-4-6-17)21-16(22)20-13/h7-8H,3-6,19H2,1-2H3,(H,20,21).
What are the key properties of 4-amino-7,8-dimethylspiro[1H-pyrimido[1,2-a]benzimidazole-2,1'-cyclopentane]-3-carbonitrile?
4-amino-7,8-dimethylspiro[1H-pyrimido[1,2-a]benzimidazole-2,1'-cyclopentane]-3-carbonitrile has a molecular weight of 293.37 g/mol, XLogP of 3.04, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7,8-dimethylspiro[1H-pyrimido[1,2-a]benzimidazole-2,1'-cyclopentane]-3-carbonitrile is sourced from PubChem (CID 137147612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).