2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]sulfanylacetaldehyde

C9H12ClN3O2S — CID 57100919

IUPAC2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]sulfanylacetaldehyde
SMILESCN(CCO)c1cc(Cl)nc(SCC=O)n1
InChIInChI=1S/C9H12ClN3O2S/c1-13(2-3-14)8-6-7(10)11-9(12-8)16-5-4-15/h4,6,14H,2-3,5H2,1H3
InChIKeyZVLSOMDVHFIRBI-UHFFFAOYSA-N
MW261.73 g/mol
LogP0.85
Rot. Bonds6

About 2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]sulfanylacetaldehyde

2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]sulfanylacetaldehyde (PubChem CID 57100919) has the molecular formula C9H12ClN3O2S and a molecular weight of 261.73 g/mol. Its IUPAC name is 2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]sulfanylacetaldehyde.

Molecular Properties

Compound Name2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]sulfanylacetaldehyde
PubChem CID57100919
Molecular FormulaC9H12ClN3O2S
Molecular Weight261.73 g/mol
Exact Mass261.03
IUPAC Name2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]sulfanylacetaldehyde
SMILESCN(CCO)c1cc(Cl)nc(SCC=O)n1
InChIInChI=1S/C9H12ClN3O2S/c1-13(2-3-14)8-6-7(10)11-9(12-8)16-5-4-15/h4,6,14H,2-3,5H2,1H3
InChIKeyZVLSOMDVHFIRBI-UHFFFAOYSA-N
XLogP0.85
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylacetic acid
CID 42753820
6-chloro-N-(3-methoxypropyl)-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 80546845
2-[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide
CID 42754057
methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate
CID 3321692
6-chloro-N-methyl-2-methylsulfanyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 80547048
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7236869
2-[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 5202723
5-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)-methylamino]pentan-1-ol
CID 107201810
4-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 42754498
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-ethyl-N-methylbut-2-enamide
CID 6476886
6-chloro-N-methyl-2-methylsulfanyl-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine
CID 113221054
2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 5135355

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]sulfanylacetaldehyde?
The IUPAC name of 2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]sulfanylacetaldehyde (CID 57100919) is 2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]sulfanylacetaldehyde.
What is the SMILES notation for 2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]sulfanylacetaldehyde?
The canonical SMILES for 2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]sulfanylacetaldehyde is CN(CCO)c1cc(Cl)nc(SCC=O)n1.
What is the InChIKey of 2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]sulfanylacetaldehyde?
The InChIKey is ZVLSOMDVHFIRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S/c1-13(2-3-14)8-6-7(10)11-9(12-8)16-5-4-15/h4,6,14H,2-3,5H2,1H3.
What are the key properties of 2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]sulfanylacetaldehyde?
2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]sulfanylacetaldehyde has a molecular weight of 261.73 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[2-hydroxyethyl(methyl)amino]pyrimidin-2-yl]sulfanylacetaldehyde is sourced from PubChem (CID 57100919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).