4-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-1-hydroxybutan-2-one

C8H10ClN3O2S — CID 163718705

IUPAC4-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-1-hydroxybutan-2-one
SMILESNc1nc(Cl)cc(SCCC(=O)CO)n1
InChIInChI=1S/C8H10ClN3O2S/c9-6-3-7(12-8(10)11-6)15-2-1-5(14)4-13/h3,13H,1-2,4H2,(H2,10,11,12)
InChIKeyKPPFQEWIXDAHMJ-UHFFFAOYSA-N
MW247.71 g/mol
LogP0.76
Rot. Bonds5

About 4-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-1-hydroxybutan-2-one

4-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-1-hydroxybutan-2-one (PubChem CID 163718705) has the molecular formula C8H10ClN3O2S and a molecular weight of 247.71 g/mol. Its IUPAC name is 4-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-1-hydroxybutan-2-one.

Molecular Properties

Compound Name4-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-1-hydroxybutan-2-one
PubChem CID163718705
Molecular FormulaC8H10ClN3O2S
Molecular Weight247.71 g/mol
Exact Mass247.02
IUPAC Name4-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-1-hydroxybutan-2-one
SMILESNc1nc(Cl)cc(SCCC(=O)CO)n1
InChIInChI=1S/C8H10ClN3O2S/c9-6-3-7(12-8(10)11-6)15-2-1-5(14)4-13/h3,13H,1-2,4H2,(H2,10,11,12)
InChIKeyKPPFQEWIXDAHMJ-UHFFFAOYSA-N
XLogP0.76
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.71
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-amino-6-chloropyrimidin-4-yl)sulfanylacetic acid
CID 94830344
4-chloro-6-(3-methylbutylsulfanyl)pyrimidin-2-amine
CID 103704699
tert-butyl N-[3-[3-(2-amino-6-chloropyrimidin-4-yl)sulfanylpropanoylamino]propyl]carbamate
CID 59224707
methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate
CID 112724335
(2-amino-6-chloropyrimidin-4-yl) N,N-diethylcarbamodithioate
CID 47159130
4-chloro-6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-2-amine
CID 103288736
2-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanylethanol
CID 80545723
methyl 3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylpropanoate
CID 114566747
methyl 5-[2-amino-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropyl]sulfanylpyrimidin-4-yl]-2,4-dichlorobenzoate
CID 59224682
4-chloro-6-(3-methylbutan-2-ylsulfanyl)pyrimidin-2-amine
CID 103704895
5-[2-amino-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]pyrimidin-4-yl]-2,4-dichlorobenzoic acid
CID 69011468
4-chloro-6-(2-fluorophenyl)sulfanylpyrimidin-2-amine
CID 47159001

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-1-hydroxybutan-2-one?
The IUPAC name of 4-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-1-hydroxybutan-2-one (CID 163718705) is 4-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-1-hydroxybutan-2-one.
What is the SMILES notation for 4-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-1-hydroxybutan-2-one?
The canonical SMILES for 4-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-1-hydroxybutan-2-one is Nc1nc(Cl)cc(SCCC(=O)CO)n1.
What is the InChIKey of 4-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-1-hydroxybutan-2-one?
The InChIKey is KPPFQEWIXDAHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O2S/c9-6-3-7(12-8(10)11-6)15-2-1-5(14)4-13/h3,13H,1-2,4H2,(H2,10,11,12).
What are the key properties of 4-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-1-hydroxybutan-2-one?
4-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-1-hydroxybutan-2-one has a molecular weight of 247.71 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-1-hydroxybutan-2-one is sourced from PubChem (CID 163718705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).