2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenylquinazolin-4-one

C21H18N4OS — CID 1379890

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenylquinazolin-4-one
SMILESCc1cc(C)nc(SCc2nc3ccccc3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C21H18N4OS/c1-14-12-15(2)23-21(22-14)27-13-19-24-18-11-7-6-10-17(18)20(26)25(19)16-8-4-3-5-9-16/h3-12H,13H2,1-2H3
InChIKeyUQYJHWXPAOIXJZ-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.08
Rot. Bonds4

About 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenylquinazolin-4-one

2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenylquinazolin-4-one (PubChem CID 1379890) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenylquinazolin-4-one
PubChem CID1379890
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenylquinazolin-4-one
SMILESCc1cc(C)nc(SCc2nc3ccccc3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C21H18N4OS/c1-14-12-15(2)23-21(22-14)27-13-19-24-18-11-7-6-10-17(18)20(26)25(19)16-8-4-3-5-9-16/h3-12H,13H2,1-2H3
InChIKeyUQYJHWXPAOIXJZ-UHFFFAOYSA-N
XLogP4.08
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenylquinazolin-4-one (CID 1379890) is 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenylquinazolin-4-one is Cc1cc(C)nc(SCc2nc3ccccc3c(=O)n2-c2ccccc2)n1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenylquinazolin-4-one?
The InChIKey is UQYJHWXPAOIXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-14-12-15(2)23-21(22-14)27-13-19-24-18-11-7-6-10-17(18)20(26)25(19)16-8-4-3-5-9-16/h3-12H,13H2,1-2H3.
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenylquinazolin-4-one?
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenylquinazolin-4-one has a molecular weight of 374.47 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 1379890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).