4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one

C13H12ClN3O2S — CID 135788231

IUPAC4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
SMILESC[C@@H](Sc1nc(N)cc(=O)[nH]1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O2S/c1-7(12(19)8-2-4-9(14)5-3-8)20-13-16-10(15)6-11(18)17-13/h2-7H,1H3,(H3,15,16,17,18)/t7-/m1/s1
InChIKeyAODPBODBIRSTCF-SSDOTTSWSA-N
MW309.78 g/mol
LogP2.37
Rot. Bonds4

About 4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135788231) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is 4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135788231
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
SMILESC[C@@H](Sc1nc(N)cc(=O)[nH]1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O2S/c1-7(12(19)8-2-4-9(14)5-3-8)20-13-16-10(15)6-11(18)17-13/h2-7H,1H3,(H3,15,16,17,18)/t7-/m1/s1
InChIKeyAODPBODBIRSTCF-SSDOTTSWSA-N
XLogP2.37
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide
CID 135718615
2-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135585314
4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 135739724
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 135552350
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 135552349
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 135420393
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135811683
(2R)-1-(4-chlorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 8535342
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 135552329
methyl 2-[2-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596879
2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 43218561
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 135599225

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one (CID 135788231) is 4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one is C[C@@H](Sc1nc(N)cc(=O)[nH]1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is AODPBODBIRSTCF-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-7(12(19)8-2-4-9(14)5-3-8)20-13-16-10(15)6-11(18)17-13/h2-7H,1H3,(H3,15,16,17,18)/t7-/m1/s1.
What are the key properties of 4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 309.78 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135788231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).