2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one

C22H18F2N4O2S — CID 168551586

IUPAC2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1CSc1nc(C)cc(C(F)F)n1
InChIInChI=1S/C22H18F2N4O2S/c1-12-9-17(19(23)24)27-22(25-12)31-11-14-10-13(7-8-18(14)30-2)20-26-16-6-4-3-5-15(16)21(29)28-20/h3-10,19H,11H2,1-2H3,(H,26,28,29)
InChIKeyZXYFDOPYAYGNTI-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.93
Rot. Bonds6

About 2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one

2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one (PubChem CID 168551586) has the molecular formula C22H18F2N4O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one
PubChem CID168551586
Molecular FormulaC22H18F2N4O2S
Molecular Weight440.48 g/mol
Exact Mass440.11
IUPAC Name2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1CSc1nc(C)cc(C(F)F)n1
InChIInChI=1S/C22H18F2N4O2S/c1-12-9-17(19(23)24)27-22(25-12)31-11-14-10-13(7-8-18(14)30-2)20-26-16-6-4-3-5-15(16)21(29)28-20/h3-10,19H,11H2,1-2H3,(H,26,28,29)
InChIKeyZXYFDOPYAYGNTI-UHFFFAOYSA-N
XLogP4.93
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one
CID 168551572
2-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-3H-quinazolin-4-one
CID 168551574
2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551388
2-[3-(methoxymethyl)-4-propan-2-yloxyphenyl]-3H-quinazolin-4-one
CID 168551682
2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551548
methyl 2-methoxy-5-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 168550749
2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one
CID 168551554
2-(4-ethoxy-3-methylphenyl)-3H-quinazolin-4-one
CID 168551046
2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-quinazolin-4-one
CID 168552193
2-[3-[(2-chloro-4-fluorophenyl)methoxy]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551916
2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-3H-quinazolin-4-one
CID 168552184
2-(3-methoxyphenyl)-3H-quinazolin-4-one
CID 135486399

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one (CID 168551586) is 2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one is COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1CSc1nc(C)cc(C(F)F)n1.
What is the InChIKey of 2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one?
The InChIKey is ZXYFDOPYAYGNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2S/c1-12-9-17(19(23)24)27-22(25-12)31-11-14-10-13(7-8-18(14)30-2)20-26-16-6-4-3-5-15(16)21(29)28-20/h3-10,19H,11H2,1-2H3,(H,26,28,29).
What are the key properties of 2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one?
2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one has a molecular weight of 440.48 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(difluoromethyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-4-methoxyphenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168551586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).