4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol

C18H31N3O2 — CID 163039429

IUPAC4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol
SMILESCc1nccc(CC2C(NCCC(C)(C)C)CC(O)C2CO)n1
InChIInChI=1S/C18H31N3O2/c1-12-19-7-5-13(21-12)9-14-15(11-22)17(23)10-16(14)20-8-6-18(2,3)4/h5,7,14-17,20,22-23H,6,8-11H2,1-4H3
InChIKeyYXZYYOQHRRWAFQ-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.71
Rot. Bonds6

About 4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol

4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol (PubChem CID 163039429) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol
PubChem CID163039429
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol
SMILESCc1nccc(CC2C(NCCC(C)(C)C)CC(O)C2CO)n1
InChIInChI=1S/C18H31N3O2/c1-12-19-7-5-13(21-12)9-14-15(11-22)17(23)10-16(14)20-8-6-18(2,3)4/h5,7,14-17,20,22-23H,6,8-11H2,1-4H3
InChIKeyYXZYYOQHRRWAFQ-UHFFFAOYSA-N
XLogP1.71
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-tert-butylpyrimidin-4-yl)methyl]-4-[(2-chlorophenyl)methylamino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 162790671
4-(cyclohexylamino)-2-(hydroxymethyl)-3-[(2-propan-2-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol
CID 162812242
4-(cyclohexylmethylamino)-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol
CID 162798804
4-[(4-chlorophenyl)methylamino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol
CID 163082523
trans-(1R,2R)-2-[(2-methylpyrimidin-4-yl)methylamino]cyclopentan-1-ol
CID 93444311
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-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopentan-1-ol
CID 162898305
4-[(2-chlorophenyl)methylamino]-3-[[2-(2-fluorophenyl)pyrimidin-4-yl]methyl]-2-(hydroxymethyl)cyclopentan-1-ol
CID 162796811
4-(cyclopropylmethyl)-2-methylpyrimidine
CID 123281493
4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol
CID 162790702
4-(2-methylbutan-2-yl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclohexan-1-amine
CID 60961900
4-(1,3-benzodioxol-5-ylmethylamino)-2-(hydroxymethyl)-3-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]cyclopentan-1-ol
CID 162790372

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol?
The IUPAC name of 4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol (CID 163039429) is 4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol.
What is the SMILES notation for 4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol?
The canonical SMILES for 4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol is Cc1nccc(CC2C(NCCC(C)(C)C)CC(O)C2CO)n1.
What is the InChIKey of 4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol?
The InChIKey is YXZYYOQHRRWAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-12-19-7-5-13(21-12)9-14-15(11-22)17(23)10-16(14)20-8-6-18(2,3)4/h5,7,14-17,20,22-23H,6,8-11H2,1-4H3.
What are the key properties of 4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol?
4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol has a molecular weight of 321.47 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutylamino)-2-(hydroxymethyl)-3-[(2-methylpyrimidin-4-yl)methyl]cyclopentan-1-ol is sourced from PubChem (CID 163039429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).