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

C21H28ClN3O3 — CID 163082523

IUPAC4-[(4-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol
SMILESCOCCc1nccc(CC2C(NCc3ccc(Cl)cc3)CC(O)C2CO)n1
InChIInChI=1S/C21H28ClN3O3/c1-28-9-7-21-23-8-6-16(25-21)10-17-18(13-26)20(27)11-19(17)24-12-14-2-4-15(22)5-3-14/h2-6,8,17-20,24,26-27H,7,9-13H2,1H3
InChIKeyJTJSLBIBIMTWLE-UHFFFAOYSA-N
MW405.93 g/mol
LogP2.01
Rot. Bonds9

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

4-[(4-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol (PubChem CID 163082523) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol
PubChem CID163082523
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name4-[(4-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol
SMILESCOCCc1nccc(CC2C(NCc3ccc(Cl)cc3)CC(O)C2CO)n1
InChIInChI=1S/C21H28ClN3O3/c1-28-9-7-21-23-8-6-16(25-21)10-17-18(13-26)20(27)11-19(17)24-12-14-2-4-15(22)5-3-14/h2-6,8,17-20,24,26-27H,7,9-13H2,1H3
InChIKeyJTJSLBIBIMTWLE-UHFFFAOYSA-N
XLogP2.01
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(4-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol with MolForge

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Related Compounds

4-[(3,4-difluorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol
CID 162886091
4-(cyclohexylmethylamino)-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol
CID 162798804
4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol
CID 162790702
3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 162790671
4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol
CID 163039429
2,4-bis(2-methoxyethyl)pyrimidine
CID 174836180
4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol
CID 162790372
4-(cyclohexylmethylamino)-2-(hydroxymethyl)-3-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol
CID 162898305
2-[(4-chlorophenyl)methylamino]cycloheptan-1-ol
CID 60901146
(3S,4R)-4-[(4-chlorophenyl)methylamino]oxolan-3-ol
CID 86315428
N-[[2-(2-ethoxyethyl)pyrimidin-4-yl]methyl]-2-methoxyethanamine
CID 106815497
4-methoxy-2-(2-methoxyethyl)pyrimidine
CID 174759765

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol?
The IUPAC name of 4-[(4-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol (CID 163082523) is 4-[(4-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol.
What is the SMILES notation for 4-[(4-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol?
The canonical SMILES for 4-[(4-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol is COCCc1nccc(CC2C(NCc3ccc(Cl)cc3)CC(O)C2CO)n1.
What is the InChIKey of 4-[(4-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol?
The InChIKey is JTJSLBIBIMTWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-28-9-7-21-23-8-6-16(25-21)10-17-18(13-26)20(27)11-19(17)24-12-14-2-4-15(22)5-3-14/h2-6,8,17-20,24,26-27H,7,9-13H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol?
4-[(4-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol has a molecular weight of 405.93 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol is sourced from PubChem (CID 163082523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).