(2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide

C18H23N3O2S — CID 2085992

IUPAC(2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)Sc2nc(C)c(C)c(C)n2)cc1
InChIInChI=1S/C18H23N3O2S/c1-11-12(2)20-18(21-13(11)3)24-14(4)17(22)19-10-15-6-8-16(23-5)9-7-15/h6-9,14H,10H2,1-5H3,(H,19,22)/t14-/m0/s1
InChIKeyBIZIRGFRAIHXID-AWEZNQCLSA-N
MW345.47 g/mol
LogP3.21
Rot. Bonds6

About (2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide

(2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide (PubChem CID 2085992) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is (2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
PubChem CID2085992
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name(2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)Sc2nc(C)c(C)c(C)n2)cc1
InChIInChI=1S/C18H23N3O2S/c1-11-12(2)20-18(21-13(11)3)24-14(4)17(22)19-10-15-6-8-16(23-5)9-7-15/h6-9,14H,10H2,1-5H3,(H,19,22)/t14-/m0/s1
InChIKeyBIZIRGFRAIHXID-AWEZNQCLSA-N
XLogP3.21
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735148
(2R)-N-[(4-methoxyphenyl)methyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanamide
CID 7468528
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 9063465
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 17401982
(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907417
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]propanamide
CID 22690461
(2R)-2-(2,6-dichlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 7847827
(2R)-N-[(4-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 2080305
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 135703427
(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide (CID 2085992) is (2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide is COc1ccc(CNC(=O)[C@H](C)Sc2nc(C)c(C)c(C)n2)cc1.
What is the InChIKey of (2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is BIZIRGFRAIHXID-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-11-12(2)20-18(21-13(11)3)24-14(4)17(22)19-10-15-6-8-16(23-5)9-7-15/h6-9,14H,10H2,1-5H3,(H,19,22)/t14-/m0/s1.
What are the key properties of (2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 345.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 2085992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).