1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol

C8H12ClN3O2S — CID 171873895

IUPAC1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol
SMILESNc1ncc(C(O)C(O)CCS)c(Cl)n1
InChIInChI=1S/C8H12ClN3O2S/c9-7-4(3-11-8(10)12-7)6(14)5(13)1-2-15/h3,5-6,13-15H,1-2H2,(H2,10,11,12)
InChIKeyQKHUOUXOMZOLND-UHFFFAOYSA-N
MW249.72 g/mol
LogP0.43
Rot. Bonds4

About 1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol

1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol (PubChem CID 171873895) has the molecular formula C8H12ClN3O2S and a molecular weight of 249.72 g/mol. Its IUPAC name is 1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol
PubChem CID171873895
Molecular FormulaC8H12ClN3O2S
Molecular Weight249.72 g/mol
Exact Mass249.03
IUPAC Name1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol
SMILESNc1ncc(C(O)C(O)CCS)c(Cl)n1
InChIInChI=1S/C8H12ClN3O2S/c9-7-4(3-11-8(10)12-7)6(14)5(13)1-2-15/h3,5-6,13-15H,1-2H2,(H2,10,11,12)
InChIKeyQKHUOUXOMZOLND-UHFFFAOYSA-N
XLogP0.43
TPSA92.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171882852
4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutanoic acid
CID 171877478
S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875687
1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171875194
1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873736
6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile
CID 171874060
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792
4-amino-1-(2-amino-4-methylpyrimidin-5-yl)butane-1,2-diol
CID 171881061
1-(3-amino-4-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873543
1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874718
1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874197
N-[4-(2,4-dichloropyrimidin-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171882730

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol (CID 171873895) is 1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol is Nc1ncc(C(O)C(O)CCS)c(Cl)n1.
What is the InChIKey of 1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol?
The InChIKey is QKHUOUXOMZOLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2S/c9-7-4(3-11-8(10)12-7)6(14)5(13)1-2-15/h3,5-6,13-15H,1-2H2,(H2,10,11,12).
What are the key properties of 1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol?
1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol has a molecular weight of 249.72 g/mol, XLogP of 0.43, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171873895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).