N-(3-chloro-2-methylphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide

C20H17ClFN3O3S — CID 135402202

IUPACN-(3-chloro-2-methylphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nc(O)c(C)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O3S/c1-11-15(21)4-3-5-16(11)23-17(26)10-29-20-24-18(27)12(2)19(28)25(20)14-8-6-13(22)7-9-14/h3-9,27H,10H2,1-2H3,(H,23,26)
InChIKeyCWFBIXRNFXKSAK-UHFFFAOYSA-N
MW433.89 g/mol
LogP4.08
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide

N-(3-chloro-2-methylphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 135402202) has the molecular formula C20H17ClFN3O3S and a molecular weight of 433.89 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID135402202
Molecular FormulaC20H17ClFN3O3S
Molecular Weight433.89 g/mol
Exact Mass433.07
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nc(O)c(C)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O3S/c1-11-15(21)4-3-5-16(11)23-17(26)10-29-20-24-18(27)12(2)19(28)25(20)14-8-6-13(22)7-9-14/h3-9,27H,10H2,1-2H3,(H,23,26)
InChIKeyCWFBIXRNFXKSAK-UHFFFAOYSA-N
XLogP4.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 135402202) is N-(3-chloro-2-methylphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide is Cc1c(Cl)cccc1NC(=O)CSc1nc(O)c(C)c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is CWFBIXRNFXKSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3S/c1-11-15(21)4-3-5-16(11)23-17(26)10-29-20-24-18(27)12(2)19(28)25(20)14-8-6-13(22)7-9-14/h3-9,27H,10H2,1-2H3,(H,23,26).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-(3-chloro-2-methylphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 433.89 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 135402202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).