2,4-diamino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one

C10H9ClN4OS — CID 135434134

IUPAC2,4-diamino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1nc(N)c(Sc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C10H9ClN4OS/c11-5-1-3-6(4-2-5)17-7-8(12)14-10(13)15-9(7)16/h1-4H,(H5,12,13,14,15,16)
InChIKeyHTPWHBIVHVHWSF-UHFFFAOYSA-N
MW268.73 g/mol
LogP1.74
Rot. Bonds2

About 2,4-diamino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one

2,4-diamino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 135434134) has the molecular formula C10H9ClN4OS and a molecular weight of 268.73 g/mol. Its IUPAC name is 2,4-diamino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID135434134
Molecular FormulaC10H9ClN4OS
Molecular Weight268.73 g/mol
Exact Mass268.02
IUPAC Name2,4-diamino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1nc(N)c(Sc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C10H9ClN4OS/c11-5-1-3-6(4-2-5)17-7-8(12)14-10(13)15-9(7)16/h1-4H,(H5,12,13,14,15,16)
InChIKeyHTPWHBIVHVHWSF-UHFFFAOYSA-N
XLogP1.74
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-Diamino-5-phenylsulfanyl-3H-pyrimidin-4-one
CID 136044204
2-amino-5-(4-chloro-2-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 57009218
2-amino-5-(2-chloro-4-fluorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 57291000
2-amino-5-(4-chloro-2-fluorophenyl)sulfanyl-4-(cyclohexylamino)-1H-pyrimidin-6-one
CID 136454177
2-amino-5-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137079393
2-Amino-5-[(3,4-dichlorophenyl)sulphanyl]-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 137084426
2,4-diamino-5-(2-chlorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 135407111
2,4-diamino-5-(3,5-dichlorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 135434137
2,4-diamino-5-(2,6-dichlorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 135434141
2,4-diamino-5-(2,4-dichlorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 135434147
6-Amino-5-((4-chlorophenyl)thio)-2-thioxo-2,3-dihydropyrimidine-4(1h)-one
CID 129857978
5-(4-chlorophenyl)sulfinyl-2-(dimethylamino)-6-methyl-1H-pyrimidin-4-one
CID 135743966

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one (CID 135434134) is 2,4-diamino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one is Nc1nc(N)c(Sc2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 2,4-diamino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is HTPWHBIVHVHWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4OS/c11-5-1-3-6(4-2-5)17-7-8(12)14-10(13)15-9(7)16/h1-4H,(H5,12,13,14,15,16).
What are the key properties of 2,4-diamino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one?
2,4-diamino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 268.73 g/mol, XLogP of 1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-(4-chlorophenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135434134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).