N-[(4-chlorophenyl)methyl]-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide

C17H20ClN3O3S — CID 135893035

IUPACN-[(4-chlorophenyl)methyl]-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nc(O)cc1=O
InChIInChI=1S/C17H20ClN3O3S/c1-11(2)9-21-16(24)7-14(22)20-17(21)25-10-15(23)19-8-12-3-5-13(18)6-4-12/h3-7,11,22H,8-10H2,1-2H3,(H,19,23)
InChIKeyBUQBVEFLLGMFIT-UHFFFAOYSA-N
MW381.89 g/mol
LogP2.67
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide

N-[(4-chlorophenyl)methyl]-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 135893035) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID135893035
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCC(C)Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nc(O)cc1=O
InChIInChI=1S/C17H20ClN3O3S/c1-11(2)9-21-16(24)7-14(22)20-17(21)25-10-15(23)19-8-12-3-5-13(18)6-4-12/h3-7,11,22H,8-10H2,1-2H3,(H,19,23)
InChIKeyBUQBVEFLLGMFIT-UHFFFAOYSA-N
XLogP2.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 135535514
N-[(4-chlorophenyl)methyl]-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884103
N-[(3-chloro-4-fluorophenyl)methyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364099
2-[7-chloro-4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 40948197
4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351136
N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2431044
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one
CID 135549166
N-[2-(4-chlorophenyl)ethyl]-2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364086
N-[(4-chlorophenyl)methyl]-2-[[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
CID 50785864
N-[(4-chlorophenyl)methyl]-2-(3-ethyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 17462773
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 16509998
2-[[6-methyl-3-(2-methylpropyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 95921105

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 135893035) is N-[(4-chlorophenyl)methyl]-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide is CC(C)Cn1c(SCC(=O)NCc2ccc(Cl)cc2)nc(O)cc1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is BUQBVEFLLGMFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-11(2)9-21-16(24)7-14(22)20-17(21)25-10-15(23)19-8-12-3-5-13(18)6-4-12/h3-7,11,22H,8-10H2,1-2H3,(H,19,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-[(4-chlorophenyl)methyl]-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 381.89 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 135893035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).