2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol

C13H14ClN3OS — CID 80545491

IUPAC2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol
SMILESCSc1nc(Cl)cc(NCC(O)c2ccccc2)n1
InChIInChI=1S/C13H14ClN3OS/c1-19-13-16-11(14)7-12(17-13)15-8-10(18)9-5-3-2-4-6-9/h2-7,10,18H,8H2,1H3,(H,15,16,17)
InChIKeyACERTGWRSYAWSN-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.00
Rot. Bonds5

About 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol

2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol (PubChem CID 80545491) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol
PubChem CID80545491
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol
SMILESCSc1nc(Cl)cc(NCC(O)c2ccccc2)n1
InChIInChI=1S/C13H14ClN3OS/c1-19-13-16-11(14)7-12(17-13)15-8-10(18)9-5-3-2-4-6-9/h2-7,10,18H,8H2,1H3,(H,15,16,17)
InChIKeyACERTGWRSYAWSN-UHFFFAOYSA-N
XLogP3.00
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol 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-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine
CID 4190856
1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-methoxypropan-2-ol
CID 80547085
6-chloro-2-methylsulfanyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 71671580
6-chloro-N-[(2-fluorophenyl)methyl]-2-methylsulfanylpyrimidin-4-amine
CID 112724528
2-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]-1-phenylethanol
CID 80779813
(1S)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-chlorophenyl)ethanol
CID 52569320
(1R)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol
CID 36790111
2-[(6-amino-2-ethylpyrimidin-4-yl)amino]-1-phenylethanol
CID 80933367
3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]propanamide
CID 80545317
6-chloro-N-(2-ethylhexyl)-2-methylsulfanylpyrimidin-4-amine
CID 114004374
2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 114562246
6-chloro-2-methyl-N-(2-phenylpropyl)pyrimidin-4-amine
CID 113230295

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol?
The IUPAC name of 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol (CID 80545491) is 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol.
What is the SMILES notation for 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol?
The canonical SMILES for 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol is CSc1nc(Cl)cc(NCC(O)c2ccccc2)n1.
What is the InChIKey of 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol?
The InChIKey is ACERTGWRSYAWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-19-13-16-11(14)7-12(17-13)15-8-10(18)9-5-3-2-4-6-9/h2-7,10,18H,8H2,1H3,(H,15,16,17).
What are the key properties of 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol?
2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol has a molecular weight of 295.80 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol is sourced from PubChem (CID 80545491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).