3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

C19H31N3O2 — CID 126941504

IUPAC3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC2CCN(CC3(O)CCCCC3)CC2)c(=O)c1C
InChIInChI=1S/C19H31N3O2/c1-15-16(2)20-14-22(18(15)23)12-17-6-10-21(11-7-17)13-19(24)8-4-3-5-9-19/h14,17,24H,3-13H2,1-2H3
InChIKeyFLJZLUMCPZHURB-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.27
Rot. Bonds4

About 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 126941504) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
PubChem CID126941504
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC2CCN(CC3(O)CCCCC3)CC2)c(=O)c1C
InChIInChI=1S/C19H31N3O2/c1-15-16(2)20-14-22(18(15)23)12-17-6-10-21(11-7-17)13-19(24)8-4-3-5-9-19/h14,17,24H,3-13H2,1-2H3
InChIKeyFLJZLUMCPZHURB-UHFFFAOYSA-N
XLogP2.27
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (CID 126941504) is 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is Cc1ncn(CC2CCN(CC3(O)CCCCC3)CC2)c(=O)c1C.
What is the InChIKey of 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is FLJZLUMCPZHURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-15-16(2)20-14-22(18(15)23)12-17-6-10-21(11-7-17)13-19(24)8-4-3-5-9-19/h14,17,24H,3-13H2,1-2H3.
What are the key properties of 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 333.48 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 126941504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).