5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one

C18H22N2O3 — CID 14010190

IUPAC5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1ccc(C2=CNC(=O)NC2)cc1OC1CC2CCC1C2
InChIInChI=1S/C18H22N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8-9,11,13,16H,2-3,6-7,10H2,1H3,(H2,19,20,21)
InChIKeyVLOQAZNAZIGFQW-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.92
Rot. Bonds4

About 5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one

5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 14010190) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID14010190
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1ccc(C2=CNC(=O)NC2)cc1OC1CC2CCC1C2
InChIInChI=1S/C18H22N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8-9,11,13,16H,2-3,6-7,10H2,1H3,(H2,19,20,21)
InChIKeyVLOQAZNAZIGFQW-UHFFFAOYSA-N
XLogP2.92
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one (CID 14010190) is 5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one is COc1ccc(C2=CNC(=O)NC2)cc1OC1CC2CCC1C2.
What is the InChIKey of 5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is VLOQAZNAZIGFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8-9,11,13,16H,2-3,6-7,10H2,1H3,(H2,19,20,21).
What are the key properties of 5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one?
5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 314.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 14010190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).