(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate

C18H14F2N2O3S — CID 51328245

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate
SMILESCc1ccc2nc(COC(=O)c3ccc(SC(F)F)cc3)cc(=O)n2c1
InChIInChI=1S/C18H14F2N2O3S/c1-11-2-7-15-21-13(8-16(23)22(15)9-11)10-25-17(24)12-3-5-14(6-4-12)26-18(19)20/h2-9,18H,10H2,1H3
InChIKeyIADNUEKOSOVYRA-UHFFFAOYSA-N
MW376.38 g/mol
LogP3.67
Rot. Bonds5

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate (PubChem CID 51328245) has the molecular formula C18H14F2N2O3S and a molecular weight of 376.38 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate
PubChem CID51328245
Molecular FormulaC18H14F2N2O3S
Molecular Weight376.38 g/mol
Exact Mass376.07
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate
SMILESCc1ccc2nc(COC(=O)c3ccc(SC(F)F)cc3)cc(=O)n2c1
InChIInChI=1S/C18H14F2N2O3S/c1-11-2-7-15-21-13(8-16(23)22(15)9-11)10-25-17(24)12-3-5-14(6-4-12)26-18(19)20/h2-9,18H,10H2,1H3
InChIKeyIADNUEKOSOVYRA-UHFFFAOYSA-N
XLogP3.67
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-aminobenzoate
CID 7494667
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
CID 7680253
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(phenylcarbamoylamino)benzoate
CID 55505157
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-tert-butylpyrazole-4-carboxylate
CID 47069439
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706669
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate
CID 18203514
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7542894
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 7680739
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 166189496
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,4-difluorobenzoate
CID 7542386
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878188

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate (CID 51328245) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate is Cc1ccc2nc(COC(=O)c3ccc(SC(F)F)cc3)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate?
The InChIKey is IADNUEKOSOVYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O3S/c1-11-2-7-15-21-13(8-16(23)22(15)9-11)10-25-17(24)12-3-5-14(6-4-12)26-18(19)20/h2-9,18H,10H2,1H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate has a molecular weight of 376.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate is sourced from PubChem (CID 51328245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).