[(1S,4R)-4-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol

C16H25N3O2 — CID 133402823

IUPAC[(1S,4R)-4-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol
SMILESCOCc1cc(N[C@H]2C=C[C@@H](CO)C2)nc(C(C)(C)C)n1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)15-18-13(10-21-4)8-14(19-15)17-12-6-5-11(7-12)9-20/h5-6,8,11-12,20H,7,9-10H2,1-4H3,(H,17,18,19)/t11-,12+/m1/s1
InChIKeyRPIAPUVAGVSYJF-NEPJUHHUSA-N
MW291.40 g/mol
LogP2.27
Rot. Bonds5

About [(1S,4R)-4-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol

[(1S,4R)-4-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol (PubChem CID 133402823) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is [(1S,4R)-4-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,4R)-4-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol
PubChem CID133402823
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name[(1S,4R)-4-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol
SMILESCOCc1cc(N[C@H]2C=C[C@@H](CO)C2)nc(C(C)(C)C)n1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)15-18-13(10-21-4)8-14(19-15)17-12-6-5-11(7-12)9-20/h5-6,8,11-12,20H,7,9-10H2,1-4H3,(H,17,18,19)/t11-,12+/m1/s1
InChIKeyRPIAPUVAGVSYJF-NEPJUHHUSA-N
XLogP2.27
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cycloheptyl]methanol
CID 133412384
2-tert-butyl-6-(methoxymethyl)-N-(3-methoxy-2,2,3-trimethylcyclobutyl)pyrimidin-4-amine
CID 133402718
2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 133412286
2-tert-butyl-N-(1-cyclopentylpiperidin-4-yl)-6-(methoxymethyl)pyrimidin-4-amine
CID 133412075
2-tert-butyl-N-(2,2-difluoroethyl)-6-(methoxymethyl)pyrimidin-4-amine
CID 133402707
2-tert-butyl-N-(4-methoxy-2,3-dihydro-1H-inden-1-yl)-6-(methoxymethyl)pyrimidin-4-amine
CID 133412619
2-tert-butyl-6-(methoxymethyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-amine
CID 133400878
2-tert-butyl-6-(methoxymethyl)-N-(1,2-oxazol-3-ylmethyl)pyrimidin-4-amine
CID 133402820
2-[[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]methyl]-4-methoxyphenol
CID 133401878
2-[4-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol
CID 133404922
2-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]-1-thiophen-3-ylethanol
CID 133402202
2-tert-butyl-N-[[4-(difluoromethyl)phenyl]methyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 133474597

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol?
The IUPAC name of [(1S,4R)-4-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol (CID 133402823) is [(1S,4R)-4-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [(1S,4R)-4-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [(1S,4R)-4-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol is COCc1cc(N[C@H]2C=C[C@@H](CO)C2)nc(C(C)(C)C)n1.
What is the InChIKey of [(1S,4R)-4-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol?
The InChIKey is RPIAPUVAGVSYJF-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)15-18-13(10-21-4)8-14(19-15)17-12-6-5-11(7-12)9-20/h5-6,8,11-12,20H,7,9-10H2,1-4H3,(H,17,18,19)/t11-,12+/m1/s1.
What are the key properties of [(1S,4R)-4-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol?
[(1S,4R)-4-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol has a molecular weight of 291.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]amino]cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 133402823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).