N-[(2R)-heptan-2-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide

C20H27N3OS — CID 8731618

IUPACN-[(2R)-heptan-2-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
SMILESCCCCC[C@@H](C)NC(=O)CSc1nc(C)cc(-c2ccccc2)n1
InChIInChI=1S/C20H27N3OS/c1-4-5-7-10-15(2)21-19(24)14-25-20-22-16(3)13-18(23-20)17-11-8-6-9-12-17/h6,8-9,11-13,15H,4-5,7,10,14H2,1-3H3,(H,21,24)/t15-/m1/s1
InChIKeyZJSIKGAYPMBRQW-OAHLLOKOSA-N
MW357.52 g/mol
LogP4.63
Rot. Bonds9

About N-[(2R)-heptan-2-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide

N-[(2R)-heptan-2-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 8731618) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is N-[(2R)-heptan-2-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(2R)-heptan-2-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
PubChem CID8731618
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC NameN-[(2R)-heptan-2-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
SMILESCCCCC[C@@H](C)NC(=O)CSc1nc(C)cc(-c2ccccc2)n1
InChIInChI=1S/C20H27N3OS/c1-4-5-7-10-15(2)21-19(24)14-25-20-22-16(3)13-18(23-20)17-11-8-6-9-12-17/h6,8-9,11-13,15H,4-5,7,10,14H2,1-3H3,(H,21,24)/t15-/m1/s1
InChIKeyZJSIKGAYPMBRQW-OAHLLOKOSA-N
XLogP4.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2192131
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2192132
N-[(1S)-1-cyclopropylethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8731587
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 8729800
N-(2-ethylphenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8731070
N-(3,5-dimethylphenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3482567
N-(4-methylcyclohexyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8730989
2-[methyl-[2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-N-propylacetamide
CID 8731400
N-(9,10-dioxoanthracen-1-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4137000
(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid
CID 94218923
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 1180873
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 4168509

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-heptan-2-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(2R)-heptan-2-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide (CID 8731618) is N-[(2R)-heptan-2-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(2R)-heptan-2-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(2R)-heptan-2-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide is CCCCC[C@@H](C)NC(=O)CSc1nc(C)cc(-c2ccccc2)n1.
What is the InChIKey of N-[(2R)-heptan-2-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is ZJSIKGAYPMBRQW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-4-5-7-10-15(2)21-19(24)14-25-20-22-16(3)13-18(23-20)17-11-8-6-9-12-17/h6,8-9,11-13,15H,4-5,7,10,14H2,1-3H3,(H,21,24)/t15-/m1/s1.
What are the key properties of N-[(2R)-heptan-2-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide?
N-[(2R)-heptan-2-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 357.52 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-heptan-2-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 8731618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).