(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

C15H11ClN4O3S — CID 42895555

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OCc2cc(=O)n3ccccc3n2)n1
InChIInChI=1S/C15H11ClN4O3S/c1-24-15-17-7-10(16)13(19-15)14(22)23-8-9-6-12(21)20-5-3-2-4-11(20)18-9/h2-7H,8H2,1H3
InChIKeyUMTIMIQRXVSVPV-UHFFFAOYSA-N
MW362.80 g/mol
LogP2.22
Rot. Bonds4

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (PubChem CID 42895555) has the molecular formula C15H11ClN4O3S and a molecular weight of 362.80 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
PubChem CID42895555
Molecular FormulaC15H11ClN4O3S
Molecular Weight362.80 g/mol
Exact Mass362.02
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
SMILESCSc1ncc(Cl)c(C(=O)OCc2cc(=O)n3ccccc3n2)n1
InChIInChI=1S/C15H11ClN4O3S/c1-24-15-17-7-10(16)13(19-15)14(22)23-8-9-6-12(21)20-5-3-2-4-11(20)18-9/h2-7H,8H2,1H3
InChIKeyUMTIMIQRXVSVPV-UHFFFAOYSA-N
XLogP2.22
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.80
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate with MolForge

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Related Compounds

Ethyl 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
CID 854805
Ethyl 5-chloro-2-(methylthio)pyrimidine-4-carboxylate
CID 12595182
Methyl 5-chloro-2-(methylthio)pyrimidine-4-carboxylate
CID 4736921
{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl 5-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate
CID 42932660
3-Methylbut-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 10923706
2-Methylprop-2-enyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 11010682
Rwrdmagzfguvir-uhfffaoysa-
CID 11139373
Ethyl 5-chloro-2-methylpyrimidine-4-carboxylate
CID 12595181
5-Chloro-2-methyl-pyrimidine-4-carboxylic acid butyl ester
CID 4610237
5-Chloro-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidine-4-carboxylic acid
CID 16771523
Cyclohexyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 19154767
Propan-2-yl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate
CID 19245655

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate (CID 42895555) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is CSc1ncc(Cl)c(C(=O)OCc2cc(=O)n3ccccc3n2)n1.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
The InChIKey is UMTIMIQRXVSVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O3S/c1-24-15-17-7-10(16)13(19-15)14(22)23-8-9-6-12(21)20-5-3-2-4-11(20)18-9/h2-7H,8H2,1H3.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate has a molecular weight of 362.80 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate is sourced from PubChem (CID 42895555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).