methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate

C16H17N3O3S — CID 8512446

IUPACmethyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@H](C)Sc1nc(C)cc(-c2ccccc2)n1
InChIInChI=1S/C16H17N3O3S/c1-10-9-13(12-7-5-4-6-8-12)18-15(17-10)23-11(2)14(20)19-16(21)22-3/h4-9,11H,1-3H3,(H,19,20,21)/t11-/m0/s1
InChIKeyNIHOLDFFPCSEEI-NSHDSACASA-N
MW331.40 g/mol
LogP2.82
Rot. Bonds4

About methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate

methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate (PubChem CID 8512446) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate
PubChem CID8512446
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Namemethyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@H](C)Sc1nc(C)cc(-c2ccccc2)n1
InChIInChI=1S/C16H17N3O3S/c1-10-9-13(12-7-5-4-6-8-12)18-15(17-10)23-11(2)14(20)19-16(21)22-3/h4-9,11H,1-3H3,(H,19,20,21)/t11-/m0/s1
InChIKeyNIHOLDFFPCSEEI-NSHDSACASA-N
XLogP2.82
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(benzylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8512732
N'-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]benzohydrazide
CID 8731420
(2R)-N-(cyclohexylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8731025
(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(2R)-2-phenylpropyl]propanamide
CID 8731155
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8731031
(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8512560
(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-quinolin-5-ylpropanamide
CID 34319696
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 3059947
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 976741
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone
CID 5177649
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid
CID 3070920
(2R)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(phenylcarbamoyl)propanamide
CID 41024083

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate?
The IUPAC name of methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate (CID 8512446) is methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate.
What is the SMILES notation for methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate?
The canonical SMILES for methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate is COC(=O)NC(=O)[C@H](C)Sc1nc(C)cc(-c2ccccc2)n1.
What is the InChIKey of methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate?
The InChIKey is NIHOLDFFPCSEEI-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10-9-13(12-7-5-4-6-8-12)18-15(17-10)23-11(2)14(20)19-16(21)22-3/h4-9,11H,1-3H3,(H,19,20,21)/t11-/m0/s1.
What are the key properties of methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate?
methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate has a molecular weight of 331.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate is sourced from PubChem (CID 8512446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).