(4S)-2,2-dimethyl-4-[[5-(2-phenylethynyl)pyrimidin-2-yl]amino]cyclohexan-1-ol

C20H23N3O — CID 121299049

IUPAC(4S)-2,2-dimethyl-4-[[5-(2-phenylethynyl)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCC1(C)C[C@@H](Nc2ncc(C#Cc3ccccc3)cn2)CCC1O
InChIInChI=1S/C20H23N3O/c1-20(2)12-17(10-11-18(20)24)23-19-21-13-16(14-22-19)9-8-15-6-4-3-5-7-15/h3-7,13-14,17-18,24H,10-12H2,1-2H3,(H,21,22,23)/t17-,18?/m0/s1
InChIKeyKQXHKJNRLPBAFV-ZENAZSQFSA-N
MW321.42 g/mol
LogP3.23
Rot. Bonds2

About (4S)-2,2-dimethyl-4-[[5-(2-phenylethynyl)pyrimidin-2-yl]amino]cyclohexan-1-ol

(4S)-2,2-dimethyl-4-[[5-(2-phenylethynyl)pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 121299049) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-[[5-(2-phenylethynyl)pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-[[5-(2-phenylethynyl)pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID121299049
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name(4S)-2,2-dimethyl-4-[[5-(2-phenylethynyl)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCC1(C)C[C@@H](Nc2ncc(C#Cc3ccccc3)cn2)CCC1O
InChIInChI=1S/C20H23N3O/c1-20(2)12-17(10-11-18(20)24)23-19-21-13-16(14-22-19)9-8-15-6-4-3-5-7-15/h3-7,13-14,17-18,24H,10-12H2,1-2H3,(H,21,22,23)/t17-,18?/m0/s1
InChIKeyKQXHKJNRLPBAFV-ZENAZSQFSA-N
XLogP3.23
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-2,2-dimethyl-4-[[5-(2-phenylethynyl)pyrimidin-2-yl]amino]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-[[5-(2-phenylethynyl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of (4S)-2,2-dimethyl-4-[[5-(2-phenylethynyl)pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 121299049) is (4S)-2,2-dimethyl-4-[[5-(2-phenylethynyl)pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for (4S)-2,2-dimethyl-4-[[5-(2-phenylethynyl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for (4S)-2,2-dimethyl-4-[[5-(2-phenylethynyl)pyrimidin-2-yl]amino]cyclohexan-1-ol is CC1(C)C[C@@H](Nc2ncc(C#Cc3ccccc3)cn2)CCC1O.
What is the InChIKey of (4S)-2,2-dimethyl-4-[[5-(2-phenylethynyl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is KQXHKJNRLPBAFV-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H23N3O/c1-20(2)12-17(10-11-18(20)24)23-19-21-13-16(14-22-19)9-8-15-6-4-3-5-7-15/h3-7,13-14,17-18,24H,10-12H2,1-2H3,(H,21,22,23)/t17-,18?/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-[[5-(2-phenylethynyl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
(4S)-2,2-dimethyl-4-[[5-(2-phenylethynyl)pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 321.42 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-[[5-(2-phenylethynyl)pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 121299049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).