3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol

C22H30ClN3O2 — CID 162790671

IUPAC3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESCC(C)(C)c1nccc(CC2C(NCc3ccccc3Cl)CC(O)C2CO)n1
InChIInChI=1S/C22H30ClN3O2/c1-22(2,3)21-24-9-8-15(26-21)10-16-17(13-27)20(28)11-19(16)25-12-14-6-4-5-7-18(14)23/h4-9,16-17,19-20,25,27-28H,10-13H2,1-3H3
InChIKeySIUBPWDCQQGURL-UHFFFAOYSA-N
MW403.95 g/mol
LogP3.12
Rot. Bonds6

About 3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol

3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 162790671) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is 3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol
PubChem CID162790671
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESCC(C)(C)c1nccc(CC2C(NCc3ccccc3Cl)CC(O)C2CO)n1
InChIInChI=1S/C22H30ClN3O2/c1-22(2,3)21-24-9-8-15(26-21)10-16-17(13-27)20(28)11-19(16)25-12-14-6-4-5-7-18(14)23/h4-9,16-17,19-20,25,27-28H,10-13H2,1-3H3
InChIKeySIUBPWDCQQGURL-UHFFFAOYSA-N
XLogP3.12
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-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 3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol?
The IUPAC name of 3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol (CID 162790671) is 3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol.
What is the SMILES notation for 3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol?
The canonical SMILES for 3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol is CC(C)(C)c1nccc(CC2C(NCc3ccccc3Cl)CC(O)C2CO)n1.
What is the InChIKey of 3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol?
The InChIKey is SIUBPWDCQQGURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2/c1-22(2,3)21-24-9-8-15(26-21)10-16-17(13-27)20(28)11-19(16)25-12-14-6-4-5-7-18(14)23/h4-9,16-17,19-20,25,27-28H,10-13H2,1-3H3.
What are the key properties of 3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol?
3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 403.95 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 162790671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).