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

C14H23N3O2 — CID 136956787

IUPAC4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCC2(O)CCC(C)(C)CC2)cc(=O)[nH]1
InChIInChI=1S/C14H23N3O2/c1-10-16-11(8-12(18)17-10)15-9-14(19)6-4-13(2,3)5-7-14/h8,19H,4-7,9H2,1-3H3,(H2,15,16,17,18)
InChIKeySRQCDIOHKKWZQS-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.82
Rot. Bonds3

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

4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136956787) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136956787
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCC2(O)CCC(C)(C)CC2)cc(=O)[nH]1
InChIInChI=1S/C14H23N3O2/c1-10-16-11(8-12(18)17-10)15-9-14(19)6-4-13(2,3)5-7-14/h8,19H,4-7,9H2,1-3H3,(H2,15,16,17,18)
InChIKeySRQCDIOHKKWZQS-UHFFFAOYSA-N
XLogP1.82
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one (CID 136956787) is 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(NCC2(O)CCC(C)(C)CC2)cc(=O)[nH]1.
What is the InChIKey of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is SRQCDIOHKKWZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-10-16-11(8-12(18)17-10)15-9-14(19)6-4-13(2,3)5-7-14/h8,19H,4-7,9H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one?
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 265.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136956787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).