2-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(difluoromethyl)-1H-pyrimidin-6-one

C16H12ClF2N3O3S — CID 172698408

IUPAC2-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(difluoromethyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cnc(CSc3nc(C(F)F)cc(=O)[nH]3)o2)cc1Cl
InChIInChI=1S/C16H12ClF2N3O3S/c1-24-11-3-2-8(4-9(11)17)12-6-20-14(25-12)7-26-16-21-10(15(18)19)5-13(23)22-16/h2-6,15H,7H2,1H3,(H,21,22,23)
InChIKeyCQAFCDPEOXGBIJ-UHFFFAOYSA-N
MW399.81 g/mol
LogP4.32
Rot. Bonds6

About 2-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(difluoromethyl)-1H-pyrimidin-6-one

2-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(difluoromethyl)-1H-pyrimidin-6-one (PubChem CID 172698408) has the molecular formula C16H12ClF2N3O3S and a molecular weight of 399.81 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(difluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(difluoromethyl)-1H-pyrimidin-6-one
PubChem CID172698408
Molecular FormulaC16H12ClF2N3O3S
Molecular Weight399.81 g/mol
Exact Mass399.03
IUPAC Name2-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(difluoromethyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cnc(CSc3nc(C(F)F)cc(=O)[nH]3)o2)cc1Cl
InChIInChI=1S/C16H12ClF2N3O3S/c1-24-11-3-2-8(4-9(11)17)12-6-20-14(25-12)7-26-16-21-10(15(18)19)5-13(23)22-16/h2-6,15H,7H2,1H3,(H,21,22,23)
InChIKeyCQAFCDPEOXGBIJ-UHFFFAOYSA-N
XLogP4.32
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 172705383
2-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 172737843
2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 51573743
4-amino-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135417557
[5-(3-chloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]methanamine
CID 82298313
5-(3-bromo-4-methoxyphenyl)-2-(chloromethyl)-1,3-oxazole
CID 65179454
2-[5-(3-chloro-4-ethoxyphenyl)-1,3-oxazol-2-yl]ethanamine
CID 95471843
N-(3-chloro-4-methoxyphenyl)-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16591918
4-tert-butyl-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 172774535
5-(4-chlorophenyl)-2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazole
CID 9354227
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42490406
3-[[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 71855085

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(difluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(difluoromethyl)-1H-pyrimidin-6-one (CID 172698408) is 2-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(difluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(difluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(difluoromethyl)-1H-pyrimidin-6-one is COc1ccc(-c2cnc(CSc3nc(C(F)F)cc(=O)[nH]3)o2)cc1Cl.
What is the InChIKey of 2-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(difluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is CQAFCDPEOXGBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3O3S/c1-24-11-3-2-8(4-9(11)17)12-6-20-14(25-12)7-26-16-21-10(15(18)19)5-13(23)22-16/h2-6,15H,7H2,1H3,(H,21,22,23).
What are the key properties of 2-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(difluoromethyl)-1H-pyrimidin-6-one?
2-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(difluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 399.81 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-4-(difluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 172698408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).