(2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone

C28H21N3O — CID 175670553

IUPAC(2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2ccc3ccccc3c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C28H21N3O/c1-18-25(27(32)20-10-3-2-4-11-20)26(22-16-15-19-9-5-6-12-21(19)17-22)31-24-14-8-7-13-23(24)30-28(31)29-18/h2-17,26H,1H3,(H,29,30)
InChIKeyKAQWKZMUANIDPT-UHFFFAOYSA-N
MW415.50 g/mol
LogP6.36
Rot. Bonds3

About (2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone

(2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone (PubChem CID 175670553) has the molecular formula C28H21N3O and a molecular weight of 415.50 g/mol. Its IUPAC name is (2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone
PubChem CID175670553
Molecular FormulaC28H21N3O
Molecular Weight415.50 g/mol
Exact Mass415.17
IUPAC Name(2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2ccc3ccccc3c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C28H21N3O/c1-18-25(27(32)20-10-3-2-4-11-20)26(22-16-15-19-9-5-6-12-21(19)17-22)31-24-14-8-7-13-23(24)30-28(31)29-18/h2-17,26H,1H3,(H,29,30)
InChIKeyKAQWKZMUANIDPT-UHFFFAOYSA-N
XLogP6.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone?
The IUPAC name of (2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone (CID 175670553) is (2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone.
What is the SMILES notation for (2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone?
The canonical SMILES for (2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone is CC1=C(C(=O)c2ccccc2)C(c2ccc3ccccc3c2)n2c(nc3ccccc32)N1.
What is the InChIKey of (2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone?
The InChIKey is KAQWKZMUANIDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O/c1-18-25(27(32)20-10-3-2-4-11-20)26(22-16-15-19-9-5-6-12-21(19)17-22)31-24-14-8-7-13-23(24)30-28(31)29-18/h2-17,26H,1H3,(H,29,30).
What are the key properties of (2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone?
(2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone has a molecular weight of 415.50 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone is sourced from PubChem (CID 175670553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).