3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol

C16H27N3O — CID 53344921

IUPAC3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCc1cc(C)nc(NCC2(C)CC(O)CC(C)(C)C2)n1
InChIInChI=1S/C16H27N3O/c1-11-6-12(2)19-14(18-11)17-10-16(5)8-13(20)7-15(3,4)9-16/h6,13,20H,7-10H2,1-5H3,(H,17,18,19)
InChIKeyHHGUYJCMEYSXBB-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.08
Rot. Bonds3

About 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol

3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol (PubChem CID 53344921) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol
PubChem CID53344921
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCc1cc(C)nc(NCC2(C)CC(O)CC(C)(C)C2)n1
InChIInChI=1S/C16H27N3O/c1-11-6-12(2)19-14(18-11)17-10-16(5)8-13(20)7-15(3,4)9-16/h6,13,20H,7-10H2,1-5H3,(H,17,18,19)
InChIKeyHHGUYJCMEYSXBB-UHFFFAOYSA-N
XLogP3.08
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The IUPAC name of 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol (CID 53344921) is 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol.
What is the SMILES notation for 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The canonical SMILES for 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol is Cc1cc(C)nc(NCC2(C)CC(O)CC(C)(C)C2)n1.
What is the InChIKey of 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
The InChIKey is HHGUYJCMEYSXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-11-6-12(2)19-14(18-11)17-10-16(5)8-13(20)7-15(3,4)9-16/h6,13,20H,7-10H2,1-5H3,(H,17,18,19).
What are the key properties of 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol?
3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol has a molecular weight of 277.41 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-3,5,5-trimethylcyclohexan-1-ol is sourced from PubChem (CID 53344921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).