(1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol

C12H12ClN3O — CID 87737078

IUPAC(1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol
SMILESO[C@H](CNc1ccnc(Cl)n1)c1ccccc1
InChIInChI=1S/C12H12ClN3O/c13-12-14-7-6-11(16-12)15-8-10(17)9-4-2-1-3-5-9/h1-7,10,17H,8H2,(H,14,15,16)/t10-/m1/s1
InChIKeyRVBLEKGKZIGVJT-SNVBAGLBSA-N
MW249.70 g/mol
LogP2.28
Rot. Bonds4

About (1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol

(1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol (PubChem CID 87737078) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is (1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol
PubChem CID87737078
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name(1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol
SMILESO[C@H](CNc1ccnc(Cl)n1)c1ccccc1
InChIInChI=1S/C12H12ClN3O/c13-12-14-7-6-11(16-12)15-8-10(17)9-4-2-1-3-5-9/h1-7,10,17H,8H2,(H,14,15,16)/t10-/m1/s1
InChIKeyRVBLEKGKZIGVJT-SNVBAGLBSA-N
XLogP2.28
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloropyrimidin-4-yl)amino]-1-(3-fluorophenyl)ethanol
CID 87727171
2-[(2-chloropyrimidin-4-yl)amino]-1-thiophen-3-ylethanol
CID 103761546
(2R)-1-[(2-chloropyrimidin-4-yl)amino]propan-2-ol
CID 94405682
2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 114562246
1-[(2-chloropyrimidin-4-yl)amino]pentan-2-ol
CID 115695381
2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol
CID 79075229
2-[(2-cyclopropylpyrimidin-4-yl)amino]-1-(4-phenylphenyl)ethanol
CID 133477162
4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 69194326
1-N-(2-chloropyrimidin-4-yl)propane-1,2-diamine;propane
CID 145372300
3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 24823180
2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol
CID 24824262
2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-1-phenylethanol
CID 80545491

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol?
The IUPAC name of (1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol (CID 87737078) is (1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol?
The canonical SMILES for (1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol is O[C@H](CNc1ccnc(Cl)n1)c1ccccc1.
What is the InChIKey of (1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol?
The InChIKey is RVBLEKGKZIGVJT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12ClN3O/c13-12-14-7-6-11(16-12)15-8-10(17)9-4-2-1-3-5-9/h1-7,10,17H,8H2,(H,14,15,16)/t10-/m1/s1.
What are the key properties of (1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol?
(1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol has a molecular weight of 249.70 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol is sourced from PubChem (CID 87737078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).