N-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C14H13ClFN3O3S — CID 136684363

IUPACN-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)cc2F)n1
InChIInChI=1S/C14H13ClFN3O3S/c1-22-6-9-5-12(20)19-14(17-9)23-7-13(21)18-11-3-2-8(15)4-10(11)16/h2-5H,6-7H2,1H3,(H,18,21)(H,17,19,20)
InChIKeyCXSSQVJWBASDEZ-UHFFFAOYSA-N
MW357.79 g/mol
LogP2.44
Rot. Bonds6

About N-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 136684363) has the molecular formula C14H13ClFN3O3S and a molecular weight of 357.79 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID136684363
Molecular FormulaC14H13ClFN3O3S
Molecular Weight357.79 g/mol
Exact Mass357.04
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)cc2F)n1
InChIInChI=1S/C14H13ClFN3O3S/c1-22-6-9-5-12(20)19-14(17-9)23-7-13(21)18-11-3-2-8(15)4-10(11)16/h2-5H,6-7H2,1H3,(H,18,21)(H,17,19,20)
InChIKeyCXSSQVJWBASDEZ-UHFFFAOYSA-N
XLogP2.44
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-acetylphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136684396
2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 136684319
N-(1,3-benzothiazol-2-yl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136684404
N-(2,4-dichlorophenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136684701
N-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687202
N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135403338
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 135453641
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 136684677
2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 135849307
N-(2,5-difluorophenyl)-2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687105
2-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684367
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 135458586

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 136684363) is N-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is COCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)cc2F)n1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is CXSSQVJWBASDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O3S/c1-22-6-9-5-12(20)19-14(17-9)23-7-13(21)18-11-3-2-8(15)4-10(11)16/h2-5H,6-7H2,1H3,(H,18,21)(H,17,19,20).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 357.79 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 136684363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).