4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one

C12H19N3O2 — CID 136956880

IUPAC4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2CCCCC2CO)nc[nH]1
InChIInChI=1S/C12H19N3O2/c16-7-10-4-2-1-3-9(10)6-13-11-5-12(17)15-8-14-11/h5,8-10,16H,1-4,6-7H2,(H2,13,14,15,17)
InChIKeyMWXFCJSKIUOFFH-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.98
Rot. Bonds4

About 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one

4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136956880) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one
PubChem CID136956880
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2CCCCC2CO)nc[nH]1
InChIInChI=1S/C12H19N3O2/c16-7-10-4-2-1-3-9(10)6-13-11-5-12(17)15-8-14-11/h5,8-10,16H,1-4,6-7H2,(H2,13,14,15,17)
InChIKeyMWXFCJSKIUOFFH-UHFFFAOYSA-N
XLogP0.98
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one (CID 136956880) is 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one is O=c1cc(NCC2CCCCC2CO)nc[nH]1.
What is the InChIKey of 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is MWXFCJSKIUOFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c16-7-10-4-2-1-3-9(10)6-13-11-5-12(17)15-8-14-11/h5,8-10,16H,1-4,6-7H2,(H2,13,14,15,17).
What are the key properties of 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one?
4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 237.30 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).