4-cycloheptyloxy-5-methoxy-1H-pyrimidin-6-one

C12H18N2O3 — CID 103241369

IUPAC4-cycloheptyloxy-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OC2CCCCCC2)nc[nH]c1=O
InChIInChI=1S/C12H18N2O3/c1-16-10-11(15)13-8-14-12(10)17-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,13,14,15)
InChIKeyNXFAYIJXHXCBOL-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.88
Rot. Bonds3

About 4-cycloheptyloxy-5-methoxy-1H-pyrimidin-6-one

4-cycloheptyloxy-5-methoxy-1H-pyrimidin-6-one (PubChem CID 103241369) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-cycloheptyloxy-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cycloheptyloxy-5-methoxy-1H-pyrimidin-6-one
PubChem CID103241369
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4-cycloheptyloxy-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(OC2CCCCCC2)nc[nH]c1=O
InChIInChI=1S/C12H18N2O3/c1-16-10-11(15)13-8-14-12(10)17-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,13,14,15)
InChIKeyNXFAYIJXHXCBOL-UHFFFAOYSA-N
XLogP1.88
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one
CID 91021757
5-cycloundecyloxy-4-methyl-1H-pyrimidin-6-one
CID 154951680
5-methoxy-4-octan-2-yloxy-1H-pyrimidin-6-one
CID 103240414
4-heptoxy-5-methoxy-1H-pyrimidin-6-one
CID 103240423
4-hexoxy-5-methoxy-1H-pyrimidin-6-one
CID 103240492
5-methoxy-4-octoxy-1H-pyrimidin-6-one
CID 103240505
4-cyclopentyloxy-5-methoxy-1H-pyrimidin-6-one
CID 103240525
4-cyclohexyloxy-5-methoxy-1H-pyrimidin-6-one
CID 103240534
5-methoxy-4-(4-methylcyclohexyl)oxy-1H-pyrimidin-6-one
CID 103240632
4-(2-ethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one
CID 103240644
5-methoxy-4-propan-2-yloxy-1H-pyrimidin-6-one
CID 103240686
4-butoxy-5-methoxy-1H-pyrimidin-6-one
CID 103240832

Frequently Asked Questions

What is the IUPAC name of 4-cycloheptyloxy-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-cycloheptyloxy-5-methoxy-1H-pyrimidin-6-one (CID 103241369) is 4-cycloheptyloxy-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cycloheptyloxy-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-cycloheptyloxy-5-methoxy-1H-pyrimidin-6-one is COc1c(OC2CCCCCC2)nc[nH]c1=O.
What is the InChIKey of 4-cycloheptyloxy-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is NXFAYIJXHXCBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-16-10-11(15)13-8-14-12(10)17-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 4-cycloheptyloxy-5-methoxy-1H-pyrimidin-6-one?
4-cycloheptyloxy-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 238.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloheptyloxy-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 103241369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).