(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone

C18H16N4OS — CID 40647144

IUPAC(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone
SMILESNc1cc(N)nc(S[C@H](C(=O)c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C18H16N4OS/c19-14-11-15(20)22-18(21-14)24-17(13-9-5-2-6-10-13)16(23)12-7-3-1-4-8-12/h1-11,17H,(H4,19,20,21,22)/t17-/m0/s1
InChIKeyMXFAEGNTLKLFQD-KRWDZBQOSA-N
MW336.42 g/mol
LogP3.36
Rot. Bonds5

About (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone

(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone (PubChem CID 40647144) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone.

Molecular Properties

Compound Name(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone
PubChem CID40647144
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone
SMILESNc1cc(N)nc(S[C@H](C(=O)c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C18H16N4OS/c19-14-11-15(20)22-18(21-14)24-17(13-9-5-2-6-10-13)16(23)12-7-3-1-4-8-12/h1-11,17H,(H4,19,20,21,22)/t17-/m0/s1
InChIKeyMXFAEGNTLKLFQD-KRWDZBQOSA-N
XLogP3.36
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone
CID 5177649
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone
CID 42915336
4-methyl-2-[(1S)-2-oxo-1,2-diphenylethyl]sulfanyl-1H-pyrimidin-6-one
CID 135585315
(2S)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1,2-diphenylethanone
CID 40951262
2-(4-chlorophenyl)sulfanyl-1,2-diphenylethanone
CID 2797592
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 735994
(2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 6401814
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-phenylacetamide
CID 41082155
(2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-morpholin-4-yl-2-phenylethanone
CID 40658340
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N,2-diphenylacetamide
CID 40881785
(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2-diphenylethanone
CID 8605349
2-[4-(2-oxo-1,2-diphenylethyl)sulfanylbutylsulfanyl]-1,2-diphenylethanone
CID 152509130

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone?
The IUPAC name of (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone (CID 40647144) is (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone.
What is the SMILES notation for (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone?
The canonical SMILES for (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone is Nc1cc(N)nc(S[C@H](C(=O)c2ccccc2)c2ccccc2)n1.
What is the InChIKey of (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone?
The InChIKey is MXFAEGNTLKLFQD-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16N4OS/c19-14-11-15(20)22-18(21-14)24-17(13-9-5-2-6-10-13)16(23)12-7-3-1-4-8-12/h1-11,17H,(H4,19,20,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone?
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone has a molecular weight of 336.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone is sourced from PubChem (CID 40647144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).