3-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol

C21H28N4O — CID 91770729

IUPAC3-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol
SMILESCc1nc(NC2CCN(Cc3ccccc3)CC2)cc(C2CC(O)C2)n1
InChIInChI=1S/C21H28N4O/c1-15-22-20(17-11-19(26)12-17)13-21(23-15)24-18-7-9-25(10-8-18)14-16-5-3-2-4-6-16/h2-6,13,17-19,26H,7-12,14H2,1H3,(H,22,23,24)
InChIKeyCNWRQWJZYKTAQJ-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.10
Rot. Bonds5

About 3-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol

3-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91770729) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91770729
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol
SMILESCc1nc(NC2CCN(Cc3ccccc3)CC2)cc(C2CC(O)C2)n1
InChIInChI=1S/C21H28N4O/c1-15-22-20(17-11-19(26)12-17)13-21(23-15)24-18-7-9-25(10-8-18)14-16-5-3-2-4-6-16/h2-6,13,17-19,26H,7-12,14H2,1H3,(H,22,23,24)
InChIKeyCNWRQWJZYKTAQJ-UHFFFAOYSA-N
XLogP3.10
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol (CID 91770729) is 3-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol is Cc1nc(NC2CCN(Cc3ccccc3)CC2)cc(C2CC(O)C2)n1.
What is the InChIKey of 3-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is CNWRQWJZYKTAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-15-22-20(17-11-19(26)12-17)13-21(23-15)24-18-7-9-25(10-8-18)14-16-5-3-2-4-6-16/h2-6,13,17-19,26H,7-12,14H2,1H3,(H,22,23,24).
What are the key properties of 3-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol?
3-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 352.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1-benzylpiperidin-4-yl)amino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91770729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).