6-tert-butyl-3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

C21H35N3O2 — CID 126944692

IUPAC6-tert-butyl-3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(CC3(O)CCCCC3)CC2)cn1
InChIInChI=1S/C21H35N3O2/c1-20(2,3)18-13-19(25)24(16-22-18)14-17-7-11-23(12-8-17)15-21(26)9-5-4-6-10-21/h13,16-17,26H,4-12,14-15H2,1-3H3
InChIKeyIAEMVFNHIFVLPQ-UHFFFAOYSA-N
MW361.53 g/mol
LogP2.95
Rot. Bonds4

About 6-tert-butyl-3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one

6-tert-butyl-3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944692) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 6-tert-butyl-3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944692
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name6-tert-butyl-3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(CC3(O)CCCCC3)CC2)cn1
InChIInChI=1S/C21H35N3O2/c1-20(2,3)18-13-19(25)24(16-22-18)14-17-7-11-23(12-8-17)15-21(26)9-5-4-6-10-21/h13,16-17,26H,4-12,14-15H2,1-3H3
InChIKeyIAEMVFNHIFVLPQ-UHFFFAOYSA-N
XLogP2.95
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-tert-butyl-3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one 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 6-tert-butyl-3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944692) is 6-tert-butyl-3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is CC(C)(C)c1cc(=O)n(CC2CCN(CC3(O)CCCCC3)CC2)cn1.
What is the InChIKey of 6-tert-butyl-3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is IAEMVFNHIFVLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-20(2,3)18-13-19(25)24(16-22-18)14-17-7-11-23(12-8-17)15-21(26)9-5-4-6-10-21/h13,16-17,26H,4-12,14-15H2,1-3H3.
What are the key properties of 6-tert-butyl-3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one?
6-tert-butyl-3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 361.53 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).