3-[(1S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol

C14H17N3O2 — CID 7435960

IUPAC3-[(1S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol
SMILESCc1cc(C)nc(NC[C@@H](O)c2cccc(O)c2)n1
InChIInChI=1S/C14H17N3O2/c1-9-6-10(2)17-14(16-9)15-8-13(19)11-4-3-5-12(18)7-11/h3-7,13,18-19H,8H2,1-2H3,(H,15,16,17)/t13-/m1/s1
InChIKeyQPIQGPBSEWUFKJ-CYBMUJFWSA-N
MW259.31 g/mol
LogP1.94
Rot. Bonds4

About 3-[(1S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol

3-[(1S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol (PubChem CID 7435960) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[(1S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol.

Molecular Properties

Compound Name3-[(1S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol
PubChem CID7435960
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[(1S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol
SMILESCc1cc(C)nc(NC[C@@H](O)c2cccc(O)c2)n1
InChIInChI=1S/C14H17N3O2/c1-9-6-10(2)17-14(16-9)15-8-13(19)11-4-3-5-12(18)7-11/h3-7,13,18-19H,8H2,1-2H3,(H,15,16,17)/t13-/m1/s1
InChIKeyQPIQGPBSEWUFKJ-CYBMUJFWSA-N
XLogP1.94
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol?
The IUPAC name of 3-[(1S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol (CID 7435960) is 3-[(1S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol.
What is the SMILES notation for 3-[(1S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol?
The canonical SMILES for 3-[(1S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol is Cc1cc(C)nc(NC[C@@H](O)c2cccc(O)c2)n1.
What is the InChIKey of 3-[(1S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol?
The InChIKey is QPIQGPBSEWUFKJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-6-10(2)17-14(16-9)15-8-13(19)11-4-3-5-12(18)7-11/h3-7,13,18-19H,8H2,1-2H3,(H,15,16,17)/t13-/m1/s1.
What are the key properties of 3-[(1S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol?
3-[(1S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol has a molecular weight of 259.31 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol is sourced from PubChem (CID 7435960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).