4-(3-methoxycyclohexyl)oxypyrimidine-5-carboxylic acid

C12H16N2O4 — CID 114213915

IUPAC4-(3-methoxycyclohexyl)oxypyrimidine-5-carboxylic acid
SMILESCOC1CCCC(Oc2ncncc2C(=O)O)C1
InChIInChI=1S/C12H16N2O4/c1-17-8-3-2-4-9(5-8)18-11-10(12(15)16)6-13-7-14-11/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyNAEQDCPALJOPOH-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.51
Rot. Bonds4

About 4-(3-methoxycyclohexyl)oxypyrimidine-5-carboxylic acid

4-(3-methoxycyclohexyl)oxypyrimidine-5-carboxylic acid (PubChem CID 114213915) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(3-methoxycyclohexyl)oxypyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxycyclohexyl)oxypyrimidine-5-carboxylic acid
PubChem CID114213915
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-(3-methoxycyclohexyl)oxypyrimidine-5-carboxylic acid
SMILESCOC1CCCC(Oc2ncncc2C(=O)O)C1
InChIInChI=1S/C12H16N2O4/c1-17-8-3-2-4-9(5-8)18-11-10(12(15)16)6-13-7-14-11/h6-9H,2-5H2,1H3,(H,15,16)
InChIKeyNAEQDCPALJOPOH-UHFFFAOYSA-N
XLogP1.51
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxycyclohexyl)oxypyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-methoxycyclohexyl)oxypyrimidine-5-carboxylic acid (CID 114213915) is 4-(3-methoxycyclohexyl)oxypyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-methoxycyclohexyl)oxypyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-methoxycyclohexyl)oxypyrimidine-5-carboxylic acid is COC1CCCC(Oc2ncncc2C(=O)O)C1.
What is the InChIKey of 4-(3-methoxycyclohexyl)oxypyrimidine-5-carboxylic acid?
The InChIKey is NAEQDCPALJOPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-8-3-2-4-9(5-8)18-11-10(12(15)16)6-13-7-14-11/h6-9H,2-5H2,1H3,(H,15,16).
What are the key properties of 4-(3-methoxycyclohexyl)oxypyrimidine-5-carboxylic acid?
4-(3-methoxycyclohexyl)oxypyrimidine-5-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxycyclohexyl)oxypyrimidine-5-carboxylic acid is sourced from PubChem (CID 114213915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).