4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile

C15H15N3O2 — CID 129388238

IUPAC4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile
SMILESCC(C)Oc1ncc([C@@H](O)c2ccc(C#N)cc2)cn1
InChIInChI=1S/C15H15N3O2/c1-10(2)20-15-17-8-13(9-18-15)14(19)12-5-3-11(7-16)4-6-12/h3-6,8-10,14,19H,1-2H3/t14-/m0/s1
InChIKeyUFTDHPHIGJPFPH-AWEZNQCLSA-N
MW269.30 g/mol
LogP2.22
Rot. Bonds4

About 4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile

4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile (PubChem CID 129388238) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile
PubChem CID129388238
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile
SMILESCC(C)Oc1ncc([C@@H](O)c2ccc(C#N)cc2)cn1
InChIInChI=1S/C15H15N3O2/c1-10(2)20-15-17-8-13(9-18-15)14(19)12-5-3-11(7-16)4-6-12/h3-6,8-10,14,19H,1-2H3/t14-/m0/s1
InChIKeyUFTDHPHIGJPFPH-AWEZNQCLSA-N
XLogP2.22
TPSA79.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile 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

4-[hydroxy-(2-propan-2-yloxy-1,3-thiazol-5-yl)methyl]benzonitrile
CID 67435807
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-[hydroxy-(2-propan-2-yloxyphenyl)methyl]benzonitrile
CID 115480983
4-[(R)-hydroxy-(4-hydroxyphenyl)methyl]benzonitrile
CID 125469519
4-cyano-N-[1-[(R)-(4-cyanophenyl)-(2-propan-2-yloxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]benzamide
CID 69372047
4-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 62868776
4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron
CID 169008870
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile
CID 114637563
4-[(2-amino-4-methyl-3-pyridinyl)-hydroxymethyl]benzonitrile
CID 115480865
4-(1-cyano-2-hydroxypropyl)benzonitrile
CID 90078922
4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile
CID 18949024

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile?
The IUPAC name of 4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile (CID 129388238) is 4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile is CC(C)Oc1ncc([C@@H](O)c2ccc(C#N)cc2)cn1.
What is the InChIKey of 4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile?
The InChIKey is UFTDHPHIGJPFPH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-10(2)20-15-17-8-13(9-18-15)14(19)12-5-3-11(7-16)4-6-12/h3-6,8-10,14,19H,1-2H3/t14-/m0/s1.
What are the key properties of 4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile?
4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile has a molecular weight of 269.30 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-hydroxy-(2-propan-2-yloxypyrimidin-5-yl)methyl]benzonitrile is sourced from PubChem (CID 129388238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).