butyl 1,2-dihydroquinazoline-6-carboxylate

C13H16N2O2 — CID 141073375

IUPACbutyl 1,2-dihydroquinazoline-6-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)C=NCN2
InChIInChI=1S/C13H16N2O2/c1-2-3-6-17-13(16)10-4-5-12-11(7-10)8-14-9-15-12/h4-5,7-8,15H,2-3,6,9H2,1H3
InChIKeyOVJOZILFEWKEEN-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.45
Rot. Bonds4

About butyl 1,2-dihydroquinazoline-6-carboxylate

butyl 1,2-dihydroquinazoline-6-carboxylate (PubChem CID 141073375) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is butyl 1,2-dihydroquinazoline-6-carboxylate.

Molecular Properties

Compound Namebutyl 1,2-dihydroquinazoline-6-carboxylate
PubChem CID141073375
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namebutyl 1,2-dihydroquinazoline-6-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)C=NCN2
InChIInChI=1S/C13H16N2O2/c1-2-3-6-17-13(16)10-4-5-12-11(7-10)8-14-9-15-12/h4-5,7-8,15H,2-3,6,9H2,1H3
InChIKeyOVJOZILFEWKEEN-UHFFFAOYSA-N
XLogP2.45
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 43267445
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-amino-3-hydroxybenzoate
CID 10727111
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
butyl 4-fluoro-3-methylbenzoate
CID 63297434
heptyl 3,4-dichlorobenzoate
CID 122397829
2-O-butyl 1-O,4-O-dihexyl benzene-1,2,4-tricarboxylate
CID 175702840
butyl 2-(dimethylamino)pyridine-4-carboxylate
CID 78968867
butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate
CID 112724842

Frequently Asked Questions

What is the IUPAC name of butyl 1,2-dihydroquinazoline-6-carboxylate?
The IUPAC name of butyl 1,2-dihydroquinazoline-6-carboxylate (CID 141073375) is butyl 1,2-dihydroquinazoline-6-carboxylate.
What is the SMILES notation for butyl 1,2-dihydroquinazoline-6-carboxylate?
The canonical SMILES for butyl 1,2-dihydroquinazoline-6-carboxylate is CCCCOC(=O)c1ccc2c(c1)C=NCN2.
What is the InChIKey of butyl 1,2-dihydroquinazoline-6-carboxylate?
The InChIKey is OVJOZILFEWKEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-3-6-17-13(16)10-4-5-12-11(7-10)8-14-9-15-12/h4-5,7-8,15H,2-3,6,9H2,1H3.
What are the key properties of butyl 1,2-dihydroquinazoline-6-carboxylate?
butyl 1,2-dihydroquinazoline-6-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1,2-dihydroquinazoline-6-carboxylate is sourced from PubChem (CID 141073375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).