2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one

C22H17F3N4OS — CID 1220364

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCc1cc(C)nc(SCc2nc3ccccc3c(=O)n2-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H17F3N4OS/c1-13-11-14(2)27-21(26-13)31-12-19-28-18-6-4-3-5-17(18)20(30)29(19)16-9-7-15(8-10-16)22(23,24)25/h3-11H,12H2,1-2H3
InChIKeyUOVGNEXUWRKZEE-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.10
Rot. Bonds4

About 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one

2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 1220364) has the molecular formula C22H17F3N4OS and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID1220364
Molecular FormulaC22H17F3N4OS
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCc1cc(C)nc(SCc2nc3ccccc3c(=O)n2-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H17F3N4OS/c1-13-11-14(2)27-21(26-13)31-12-19-28-18-6-4-3-5-17(18)20(30)29(19)16-9-7-15(8-10-16)22(23,24)25/h3-11H,12H2,1-2H3
InChIKeyUOVGNEXUWRKZEE-UHFFFAOYSA-N
XLogP5.10
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.10
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-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one (CID 1220364) is 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one is Cc1cc(C)nc(SCc2nc3ccccc3c(=O)n2-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is UOVGNEXUWRKZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4OS/c1-13-11-14(2)27-21(26-13)31-12-19-28-18-6-4-3-5-17(18)20(30)29(19)16-9-7-15(8-10-16)22(23,24)25/h3-11H,12H2,1-2H3.
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one?
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 442.47 g/mol, XLogP of 5.10, 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-[4-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 1220364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).