diethyl 5,6,7,8-tetrahydroquinazoline-2,4-dicarboxylate

C14H18N2O4 — CID 14141454

IUPACdiethyl 5,6,7,8-tetrahydroquinazoline-2,4-dicarboxylate
SMILESCCOC(=O)c1nc2c(c(C(=O)OCC)n1)CCCC2
InChIInChI=1S/C14H18N2O4/c1-3-19-13(17)11-9-7-5-6-8-10(9)15-12(16-11)14(18)20-4-2/h3-8H2,1-2H3
InChIKeyPBFVYSYHLIFFRZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.71
Rot. Bonds4

About diethyl 5,6,7,8-tetrahydroquinazoline-2,4-dicarboxylate

diethyl 5,6,7,8-tetrahydroquinazoline-2,4-dicarboxylate (PubChem CID 14141454) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is diethyl 5,6,7,8-tetrahydroquinazoline-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5,6,7,8-tetrahydroquinazoline-2,4-dicarboxylate
PubChem CID14141454
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namediethyl 5,6,7,8-tetrahydroquinazoline-2,4-dicarboxylate
SMILESCCOC(=O)c1nc2c(c(C(=O)OCC)n1)CCCC2
InChIInChI=1S/C14H18N2O4/c1-3-19-13(17)11-9-7-5-6-8-10(9)15-12(16-11)14(18)20-4-2/h3-8H2,1-2H3
InChIKeyPBFVYSYHLIFFRZ-UHFFFAOYSA-N
XLogP1.71
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 5,6,7,8-tetrahydroquinazoline-2,4-dicarboxylate?
The IUPAC name of diethyl 5,6,7,8-tetrahydroquinazoline-2,4-dicarboxylate (CID 14141454) is diethyl 5,6,7,8-tetrahydroquinazoline-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5,6,7,8-tetrahydroquinazoline-2,4-dicarboxylate?
The canonical SMILES for diethyl 5,6,7,8-tetrahydroquinazoline-2,4-dicarboxylate is CCOC(=O)c1nc2c(c(C(=O)OCC)n1)CCCC2.
What is the InChIKey of diethyl 5,6,7,8-tetrahydroquinazoline-2,4-dicarboxylate?
The InChIKey is PBFVYSYHLIFFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-19-13(17)11-9-7-5-6-8-10(9)15-12(16-11)14(18)20-4-2/h3-8H2,1-2H3.
What are the key properties of diethyl 5,6,7,8-tetrahydroquinazoline-2,4-dicarboxylate?
diethyl 5,6,7,8-tetrahydroquinazoline-2,4-dicarboxylate has a molecular weight of 278.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5,6,7,8-tetrahydroquinazoline-2,4-dicarboxylate is sourced from PubChem (CID 14141454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).