N-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

C17H20ClN3O3S — CID 136687202

IUPACN-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nc(COC(C)C)cc(=O)[nH]1
InChIInChI=1S/C17H20ClN3O3S/c1-10(2)24-8-12-7-15(22)21-17(19-12)25-9-16(23)20-14-6-4-5-13(18)11(14)3/h4-7,10H,8-9H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyFTKQRBDEARPQJG-UHFFFAOYSA-N
MW381.89 g/mol
LogP3.39
Rot. Bonds7

About N-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 136687202) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID136687202
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1c(Cl)cccc1NC(=O)CSc1nc(COC(C)C)cc(=O)[nH]1
InChIInChI=1S/C17H20ClN3O3S/c1-10(2)24-8-12-7-15(22)21-17(19-12)25-9-16(23)20-14-6-4-5-13(18)11(14)3/h4-7,10H,8-9H2,1-3H3,(H,20,23)(H,19,21,22)
InChIKeyFTKQRBDEARPQJG-UHFFFAOYSA-N
XLogP3.39
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dichlorophenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136686249
N-(2-acetylphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136684396
2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135996140
N-(3-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135428339
N-(4-chloro-2-fluorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136684363
N-(2,3-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135435482
N-(3-chloro-2-methylphenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29317070
N-(2-ethoxyphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687366
ethyl 2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135451716
N-(2,3-dimethylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide
CID 135528106
N-(3-chloro-2-methylphenyl)-2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 31225106
N-(3-chloro-4-methylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561618

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 136687202) is N-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is Cc1c(Cl)cccc1NC(=O)CSc1nc(COC(C)C)cc(=O)[nH]1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is FTKQRBDEARPQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-10(2)24-8-12-7-15(22)21-17(19-12)25-9-16(23)20-14-6-4-5-13(18)11(14)3/h4-7,10H,8-9H2,1-3H3,(H,20,23)(H,19,21,22).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 381.89 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 136687202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).