4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one

C14H23N3O3 — CID 136976095

IUPAC4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC2(O)CCC(C)(C)CC2)nc[nH]c1=O
InChIInChI=1S/C14H23N3O3/c1-13(2)4-6-14(19,7-5-13)8-15-11-10(20-3)12(18)17-9-16-11/h9,19H,4-8H2,1-3H3,(H2,15,16,17,18)
InChIKeyPTHKXQFNDDYGDI-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.52
Rot. Bonds4

About 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one

4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136976095) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136976095
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCC2(O)CCC(C)(C)CC2)nc[nH]c1=O
InChIInChI=1S/C14H23N3O3/c1-13(2)4-6-14(19,7-5-13)8-15-11-10(20-3)12(18)17-9-16-11/h9,19H,4-8H2,1-3H3,(H2,15,16,17,18)
InChIKeyPTHKXQFNDDYGDI-UHFFFAOYSA-N
XLogP1.52
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-methoxy-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136794530
4-[(2-hydroxy-2-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136819386
4-[(4-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136823136
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956786
5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136956788
4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one
CID 136975430
4-[(1-hydroxycyclopentyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136976080
4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136976089
5-amino-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136976091
5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136976093
4-[(1-hydroxy-3-methylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136976101
4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136976107

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one (CID 136976095) is 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NCC2(O)CCC(C)(C)CC2)nc[nH]c1=O.
What is the InChIKey of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is PTHKXQFNDDYGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-13(2)4-6-14(19,7-5-13)8-15-11-10(20-3)12(18)17-9-16-11/h9,19H,4-8H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one?
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 281.36 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136976095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).