(2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one

C17H21N3OS — CID 38968288

IUPAC(2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(N)nc(S[C@@H](C)C(=O)c2cc(C)c(C)cc2C)n1
InChIInChI=1S/C17H21N3OS/c1-9-6-11(3)14(7-10(9)2)16(21)13(5)22-17-19-12(4)8-15(18)20-17/h6-8,13H,1-5H3,(H2,18,19,20)/t13-/m0/s1
InChIKeySBDRMSZJAPTFPD-ZDUSSCGKSA-N
MW315.44 g/mol
LogP3.66
Rot. Bonds4

About (2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one

(2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one (PubChem CID 38968288) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
PubChem CID38968288
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(N)nc(S[C@@H](C)C(=O)c2cc(C)c(C)cc2C)n1
InChIInChI=1S/C17H21N3OS/c1-9-6-11(3)14(7-10(9)2)16(21)13(5)22-17-19-12(4)8-15(18)20-17/h6-8,13H,1-5H3,(H2,18,19,20)/t13-/m0/s1
InChIKeySBDRMSZJAPTFPD-ZDUSSCGKSA-N
XLogP3.66
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The IUPAC name of (2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one (CID 38968288) is (2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The canonical SMILES for (2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one is Cc1cc(N)nc(S[C@@H](C)C(=O)c2cc(C)c(C)cc2C)n1.
What is the InChIKey of (2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
The InChIKey is SBDRMSZJAPTFPD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-9-6-11(3)14(7-10(9)2)16(21)13(5)22-17-19-12(4)8-15(18)20-17/h6-8,13H,1-5H3,(H2,18,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one?
(2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one has a molecular weight of 315.44 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one is sourced from PubChem (CID 38968288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).