2-methyl-5-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-yl)aniline

C17H18N4 — CID 136840416

IUPAC2-methyl-5-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-yl)aniline
SMILESCc1ccc(C2CCNc3nc4ccccc4n32)cc1N
InChIInChI=1S/C17H18N4/c1-11-6-7-12(10-13(11)18)15-8-9-19-17-20-14-4-2-3-5-16(14)21(15)17/h2-7,10,15H,8-9,18H2,1H3,(H,19,20)
InChIKeyPDUJCDHLBOBRKN-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.33
Rot. Bonds1

About 2-methyl-5-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-yl)aniline

2-methyl-5-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-yl)aniline (PubChem CID 136840416) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-methyl-5-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-yl)aniline.

Molecular Properties

Compound Name2-methyl-5-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-yl)aniline
PubChem CID136840416
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name2-methyl-5-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-yl)aniline
SMILESCc1ccc(C2CCNc3nc4ccccc4n32)cc1N
InChIInChI=1S/C17H18N4/c1-11-6-7-12(10-13(11)18)15-8-9-19-17-20-14-4-2-3-5-16(14)21(15)17/h2-7,10,15H,8-9,18H2,1H3,(H,19,20)
InChIKeyPDUJCDHLBOBRKN-UHFFFAOYSA-N
XLogP3.33
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-yl)aniline?
The IUPAC name of 2-methyl-5-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-yl)aniline (CID 136840416) is 2-methyl-5-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-yl)aniline.
What is the SMILES notation for 2-methyl-5-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-yl)aniline?
The canonical SMILES for 2-methyl-5-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-yl)aniline is Cc1ccc(C2CCNc3nc4ccccc4n32)cc1N.
What is the InChIKey of 2-methyl-5-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-yl)aniline?
The InChIKey is PDUJCDHLBOBRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-11-6-7-12(10-13(11)18)15-8-9-19-17-20-14-4-2-3-5-16(14)21(15)17/h2-7,10,15H,8-9,18H2,1H3,(H,19,20).
What are the key properties of 2-methyl-5-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-yl)aniline?
2-methyl-5-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-yl)aniline has a molecular weight of 278.36 g/mol, XLogP of 3.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-4-yl)aniline is sourced from PubChem (CID 136840416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).