4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one

C11H10ClN3O2S — CID 136962428

IUPAC4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(Sc2ccc(Cl)cc2CO)n1
InChIInChI=1S/C11H10ClN3O2S/c12-7-1-2-8(6(3-7)5-16)18-11-14-9(13)4-10(17)15-11/h1-4,16H,5H2,(H3,13,14,15,17)
InChIKeyXYNBCYCVGFOJQH-UHFFFAOYSA-N
MW283.74 g/mol
LogP1.65
Rot. Bonds3

About 4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 136962428) has the molecular formula C11H10ClN3O2S and a molecular weight of 283.74 g/mol. Its IUPAC name is 4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID136962428
Molecular FormulaC11H10ClN3O2S
Molecular Weight283.74 g/mol
Exact Mass283.02
IUPAC Name4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(Sc2ccc(Cl)cc2CO)n1
InChIInChI=1S/C11H10ClN3O2S/c12-7-1-2-8(6(3-7)5-16)18-11-14-9(13)4-10(17)15-11/h1-4,16H,5H2,(H3,13,14,15,17)
InChIKeyXYNBCYCVGFOJQH-UHFFFAOYSA-N
XLogP1.65
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 137005050
4-amino-2-(2-amino-5-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 136731401
4-amino-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135486516
ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
CID 135970719
4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 135788231
[5-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]methanol
CID 114865556
[5-chloro-2-(3-chlorophenyl)sulfanylphenyl]methanol
CID 114865566
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide
CID 135475111
4-amino-2-[3-(4-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547380
5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
CID 137005031
4-amino-2-[2-[(cyclopropylamino)methyl]-3-fluorophenyl]sulfanyl-1H-pyrimidin-6-one
CID 136672004
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-formylbenzonitrile
CID 136695178

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one (CID 136962428) is 4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(Sc2ccc(Cl)cc2CO)n1.
What is the InChIKey of 4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is XYNBCYCVGFOJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S/c12-7-1-2-8(6(3-7)5-16)18-11-14-9(13)4-10(17)15-11/h1-4,16H,5H2,(H3,13,14,15,17).
What are the key properties of 4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 283.74 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136962428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).