2-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1H-pyrimido[1,2-a]benzimidazol-4-one

C26H19N5O2S — CID 2380303

IUPAC2-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1H-pyrimido[1,2-a]benzimidazol-4-one
SMILESCc1ccc(-n2c(SCc3cc(=O)n4c(nc5ccccc54)[nH]3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H19N5O2S/c1-16-10-12-18(13-11-16)30-24(33)19-6-2-3-7-20(19)29-26(30)34-15-17-14-23(32)31-22-9-5-4-8-21(22)28-25(31)27-17/h2-14H,15H2,1H3,(H,27,28)
InChIKeyBOBAYWHZRYQFEM-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.48
Rot. Bonds4

About 2-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1H-pyrimido[1,2-a]benzimidazol-4-one

2-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1H-pyrimido[1,2-a]benzimidazol-4-one (PubChem CID 2380303) has the molecular formula C26H19N5O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1H-pyrimido[1,2-a]benzimidazol-4-one.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1H-pyrimido[1,2-a]benzimidazol-4-one
PubChem CID2380303
Molecular FormulaC26H19N5O2S
Molecular Weight465.54 g/mol
Exact Mass465.13
IUPAC Name2-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1H-pyrimido[1,2-a]benzimidazol-4-one
SMILESCc1ccc(-n2c(SCc3cc(=O)n4c(nc5ccccc54)[nH]3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H19N5O2S/c1-16-10-12-18(13-11-16)30-24(33)19-6-2-3-7-20(19)29-26(30)34-15-17-14-23(32)31-22-9-5-4-8-21(22)28-25(31)27-17/h2-14H,15H2,1H3,(H,27,28)
InChIKeyBOBAYWHZRYQFEM-UHFFFAOYSA-N
XLogP4.48
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1H-pyrimido[1,2-a]benzimidazol-4-one?
The IUPAC name of 2-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1H-pyrimido[1,2-a]benzimidazol-4-one (CID 2380303) is 2-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1H-pyrimido[1,2-a]benzimidazol-4-one.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1H-pyrimido[1,2-a]benzimidazol-4-one?
The canonical SMILES for 2-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1H-pyrimido[1,2-a]benzimidazol-4-one is Cc1ccc(-n2c(SCc3cc(=O)n4c(nc5ccccc54)[nH]3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1H-pyrimido[1,2-a]benzimidazol-4-one?
The InChIKey is BOBAYWHZRYQFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O2S/c1-16-10-12-18(13-11-16)30-24(33)19-6-2-3-7-20(19)29-26(30)34-15-17-14-23(32)31-22-9-5-4-8-21(22)28-25(31)27-17/h2-14H,15H2,1H3,(H,27,28).
What are the key properties of 2-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1H-pyrimido[1,2-a]benzimidazol-4-one?
2-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1H-pyrimido[1,2-a]benzimidazol-4-one has a molecular weight of 465.54 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1H-pyrimido[1,2-a]benzimidazol-4-one is sourced from PubChem (CID 2380303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).