2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one

C27H21F3N4OS — CID 19798657

IUPAC2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCC(C)c1nc(SCc2nc3ccccc3c(=O)n2-c2ccccc2C(F)(F)F)c2ccccc2n1
InChIInChI=1S/C27H21F3N4OS/c1-16(2)24-32-20-12-6-3-9-17(20)25(33-24)36-15-23-31-21-13-7-4-10-18(21)26(35)34(23)22-14-8-5-11-19(22)27(28,29)30/h3-14,16H,15H2,1-2H3
InChIKeyLZCYVWQUJVYILR-UHFFFAOYSA-N
MW506.55 g/mol
LogP6.76
Rot. Bonds5

About 2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one

2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 19798657) has the molecular formula C27H21F3N4OS and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID19798657
Molecular FormulaC27H21F3N4OS
Molecular Weight506.55 g/mol
Exact Mass506.14
IUPAC Name2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCC(C)c1nc(SCc2nc3ccccc3c(=O)n2-c2ccccc2C(F)(F)F)c2ccccc2n1
InChIInChI=1S/C27H21F3N4OS/c1-16(2)24-32-20-12-6-3-9-17(20)25(33-24)36-15-23-31-21-13-7-4-10-18(21)26(35)34(23)22-14-8-5-11-19(22)27(28,29)30/h3-14,16H,15H2,1-2H3
InChIKeyLZCYVWQUJVYILR-UHFFFAOYSA-N
XLogP6.76
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one
CID 154463151
2-[(2-tert-butylquinazolin-4-yl)sulfanylmethyl]-3-(3,4-dichlorophenyl)quinazolin-4-one
CID 19798659
2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid
CID 21003890
(2S)-2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2609491
3-[2-(trifluoromethyl)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
CID 3525240
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3150750
3-(2,5-dimethoxyphenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 51365500
2-(2-methylpropyl)-3-(2-nitrophenyl)quinazolin-4-one
CID 23877553
(2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide
CID 2439546
3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
CID 1093514
3-(2-chlorophenyl)-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)quinazolin-4-one
CID 23562728
6,8-dichloro-3-(2-chlorophenyl)-2-[(2-phenylquinazolin-4-yl)sulfanylmethyl]quinazolin-4-one
CID 17313166

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one (CID 19798657) is 2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one is CC(C)c1nc(SCc2nc3ccccc3c(=O)n2-c2ccccc2C(F)(F)F)c2ccccc2n1.
What is the InChIKey of 2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is LZCYVWQUJVYILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4OS/c1-16(2)24-32-20-12-6-3-9-17(20)25(33-24)36-15-23-31-21-13-7-4-10-18(21)26(35)34(23)22-14-8-5-11-19(22)27(28,29)30/h3-14,16H,15H2,1-2H3.
What are the key properties of 2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one?
2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 506.55 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 19798657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).