2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone

C20H17N5OS — CID 42915336

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone
SMILESNc1cc(N)nc(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1
InChIInChI=1S/C20H17N5OS/c21-16-10-17(22)25-20(24-16)27-19(12-6-2-1-3-7-12)18(26)14-11-23-15-9-5-4-8-13(14)15/h1-11,19,23H,(H4,21,22,24,25)
InChIKeyDZJPTKVQUJGPFS-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.84
Rot. Bonds5

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone (PubChem CID 42915336) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone
PubChem CID42915336
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone
SMILESNc1cc(N)nc(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1
InChIInChI=1S/C20H17N5OS/c21-16-10-17(22)25-20(24-16)27-19(12-6-2-1-3-7-12)18(26)14-11-23-15-9-5-4-8-13(14)15/h1-11,19,23H,(H4,21,22,24,25)
InChIKeyDZJPTKVQUJGPFS-UHFFFAOYSA-N
XLogP3.84
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone
CID 40647144
2-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide
CID 40789603
1-(1H-indol-3-yl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 3571139
(2S)-1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylethanone
CID 40847092
(2S)-1-(1H-indol-3-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethanone
CID 2454662
2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone
CID 24600065
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] N,N-dimethylcarbamodithioate
CID 7554680
2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 3443150
1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone
CID 15945263
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 8010233
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)-2-phenylethanone
CID 55368726
(2S)-1-(1H-indol-3-yl)-2-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 25354706

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone (CID 42915336) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone is Nc1cc(N)nc(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone?
The InChIKey is DZJPTKVQUJGPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c21-16-10-17(22)25-20(24-16)27-19(12-6-2-1-3-7-12)18(26)14-11-23-15-9-5-4-8-13(14)15/h1-11,19,23H,(H4,21,22,24,25).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone has a molecular weight of 375.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1H-indol-3-yl)-2-phenylethanone is sourced from PubChem (CID 42915336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).