4-amino-2-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]sulfanyl-1H-pyrimidin-6-one

C20H16N4O2S — CID 135495449

IUPAC4-amino-2-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)n1
InChIInChI=1S/C20H16N4O2S/c21-16-10-17(26)24-20(23-16)27-11-15(25)18-13-8-4-5-9-14(13)22-19(18)12-6-2-1-3-7-12/h1-10,22H,11H2,(H3,21,23,24,26)
InChIKeyPORGKCJAMLAZHH-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.48
Rot. Bonds5

About 4-amino-2-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135495449) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-amino-2-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135495449
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name4-amino-2-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)n1
InChIInChI=1S/C20H16N4O2S/c21-16-10-17(26)24-20(23-16)27-11-15(25)18-13-8-4-5-9-14(13)22-19(18)12-6-2-1-3-7-12/h1-10,22H,11H2,(H3,21,23,24,26)
InChIKeyPORGKCJAMLAZHH-UHFFFAOYSA-N
XLogP3.48
TPSA104.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Phenyl-1H-indol-3-yl)ethanone
CID 613364
Cyclobrassinone
CID 405275
Carbazoquinocin C
CID 10335508
2-Amino-5-(Phenylsulfanyl)-3,9-Dihydro-4h-Pyrimido[4,5-B]indol-4-One
CID 135566834
2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-3-(3-methylphenyl)quinazolin-4(3H)-one
CID 5725295
1-(2-methyl-1H-indol-3-yl)-2-[(4-methylphenyl)thio]ethanone
CID 937563
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoro-1H-indole-2-carboxamide
CID 59250968
2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-1H-quinazolin-4-one
CID 135519192
2-(2-methyl-1H-indol-3-yl)-2-oxoethyl 4-methylpiperazine-1-carbodithioate
CID 757696
Bouchardatine
CID 135800540
1-Methyl-2-(methylthio)-N-phenyl-1H-indole-3-carboxamide
CID 5328622
1-(2,6-dimethyl-1H-indol-3-yl)-2-(phenylsulfanyl)ethanone
CID 744311

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]sulfanyl-1H-pyrimidin-6-one (CID 135495449) is 4-amino-2-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]sulfanyl-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)n1.
What is the InChIKey of 4-amino-2-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is PORGKCJAMLAZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c21-16-10-17(26)24-20(23-16)27-11-15(25)18-13-8-4-5-9-14(13)22-19(18)12-6-2-1-3-7-12/h1-10,22H,11H2,(H3,21,23,24,26).
What are the key properties of 4-amino-2-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 376.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135495449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).