2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one

C13H20N2O2 — CID 136963554

IUPAC2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one
SMILESCOC1(c2nc(C)cc(=O)[nH]2)CCCCCC1
InChIInChI=1S/C13H20N2O2/c1-10-9-11(16)15-12(14-10)13(17-2)7-5-3-4-6-8-13/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyMRDKDKOCGQXPEH-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.27
Rot. Bonds2

About 2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one

2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 136963554) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID136963554
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one
SMILESCOC1(c2nc(C)cc(=O)[nH]2)CCCCCC1
InChIInChI=1S/C13H20N2O2/c1-10-9-11(16)15-12(14-10)13(17-2)7-5-3-4-6-8-13/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyMRDKDKOCGQXPEH-UHFFFAOYSA-N
XLogP2.27
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one
CID 136963567
2-(1-ethoxycyclopentyl)-4-methyl-1H-pyrimidin-6-one
CID 136963559
4-amino-2-(1-methoxycyclopentyl)-1H-pyrimidin-6-one
CID 136773806
4-hydroxy-2-(1-methoxycyclobutyl)-1H-pyrimidin-6-one
CID 116705665
4-cyclopentyl-2-(1-methoxycyclohexyl)-1H-pyrimidin-6-one
CID 136964163
4-cyclopentyl-2-(1-methoxycyclobutyl)-1H-pyrimidin-6-one
CID 136983286
4-amino-2-(1-methoxycycloheptyl)-5-methyl-1H-pyrimidin-6-one
CID 136960402
2-(1-methoxycycloheptyl)-4-methyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 136963734
2-(1-methoxycyclobutyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one
CID 136965435
5-bromo-2-(1-methoxycyclopentyl)-4-methyl-1H-pyrimidin-6-one
CID 136773826
4-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 136963605
2-(1-methoxycyclopentyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136773820

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one (CID 136963554) is 2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one is COC1(c2nc(C)cc(=O)[nH]2)CCCCCC1.
What is the InChIKey of 2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is MRDKDKOCGQXPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10-9-11(16)15-12(14-10)13(17-2)7-5-3-4-6-8-13/h9H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one?
2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 236.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136963554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).