2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

C13H18N2O4 — CID 116775156

IUPAC2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCOC1(c2ncc(C(=O)O)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C13H18N2O4/c1-19-13(6-4-2-3-5-7-13)12-14-8-9(11(17)18)10(16)15-12/h8H,2-7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyNKPLMFCUVCBDRU-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.66
Rot. Bonds3

About 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid

2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 116775156) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID116775156
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCOC1(c2ncc(C(=O)O)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C13H18N2O4/c1-19-13(6-4-2-3-5-7-13)12-14-8-9(11(17)18)10(16)15-12/h8H,2-7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyNKPLMFCUVCBDRU-UHFFFAOYSA-N
XLogP1.66
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 116775156) is 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is COC1(c2ncc(C(=O)O)c(=O)[nH]2)CCCCCC1.
What is the InChIKey of 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is NKPLMFCUVCBDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-19-13(6-4-2-3-5-7-13)12-14-8-9(11(17)18)10(16)15-12/h8H,2-7H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 116775156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).