4-(4-hydroxy-4-methylazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one

C12H19N3O3 — CID 136868756

IUPAC4-(4-hydroxy-4-methylazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N2CCCC(C)(O)CC2)nc[nH]c1=O
InChIInChI=1S/C12H19N3O3/c1-12(17)4-3-6-15(7-5-12)10-9(18-2)11(16)14-8-13-10/h8,17H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyHBNYJNBVMZIFOT-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.52
Rot. Bonds2

About 4-(4-hydroxy-4-methylazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one

4-(4-hydroxy-4-methylazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136868756) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(4-hydroxy-4-methylazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-hydroxy-4-methylazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one
PubChem CID136868756
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-(4-hydroxy-4-methylazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(N2CCCC(C)(O)CC2)nc[nH]c1=O
InChIInChI=1S/C12H19N3O3/c1-12(17)4-3-6-15(7-5-12)10-9(18-2)11(16)14-8-13-10/h8,17H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyHBNYJNBVMZIFOT-UHFFFAOYSA-N
XLogP0.52
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-4-(3-methoxy-3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136716214
4-[(2-hydroxy-2-methylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136819386
4-(4-hydroxy-4-methylazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136868758
4-[(2-ethyl-2-hydroxybutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136976075
4-[(1-hydroxycyclopentyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136976080
4-[(1-hydroxycycloheptyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136976113
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136976239
4-(4-hydroxy-4-methylpiperidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136979786
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136979807
4-(3-hydroxy-3-methylpiperidin-1-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136979860
4-[(1-hydroxycyclopentyl)methyl-methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136981154
4-[3-(2-hydroxyethyl)piperidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136989587

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-4-methylazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-hydroxy-4-methylazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one (CID 136868756) is 4-(4-hydroxy-4-methylazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-hydroxy-4-methylazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-hydroxy-4-methylazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one is COc1c(N2CCCC(C)(O)CC2)nc[nH]c1=O.
What is the InChIKey of 4-(4-hydroxy-4-methylazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is HBNYJNBVMZIFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(17)4-3-6-15(7-5-12)10-9(18-2)11(16)14-8-13-10/h8,17H,3-7H2,1-2H3,(H,13,14,16).
What are the key properties of 4-(4-hydroxy-4-methylazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one?
4-(4-hydroxy-4-methylazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 253.30 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-4-methylazepan-1-yl)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136868756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).