4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one

C13H21N3O2 — CID 136956755

IUPAC4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCC2(O)CCC(C)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O2/c1-9-3-5-13(18,6-4-9)8-14-11-7-12(17)16-10(2)15-11/h7,9,18H,3-6,8H2,1-2H3,(H2,14,15,16,17)
InChIKeyGDYZLUBWXZISKJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.43
Rot. Bonds3

About 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one

4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136956755) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136956755
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCC2(O)CCC(C)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O2/c1-9-3-5-13(18,6-4-9)8-14-11-7-12(17)16-10(2)15-11/h7,9,18H,3-6,8H2,1-2H3,(H2,14,15,16,17)
InChIKeyGDYZLUBWXZISKJ-UHFFFAOYSA-N
XLogP1.43
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one (CID 136956755) is 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(NCC2(O)CCC(C)CC2)cc(=O)[nH]1.
What is the InChIKey of 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is GDYZLUBWXZISKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9-3-5-13(18,6-4-9)8-14-11-7-12(17)16-10(2)15-11/h7,9,18H,3-6,8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one?
4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 251.33 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136956755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).