2-butan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

C13H18N2O2 — CID 81423692

IUPAC2-butan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCCC(C)c1ncc2c(n1)CCC(C(=O)O)C2
InChIInChI=1S/C13H18N2O2/c1-3-8(2)12-14-7-10-6-9(13(16)17)4-5-11(10)15-12/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyRCVIAKUHLGWMFU-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.18
Rot. Bonds3

About 2-butan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid

2-butan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (PubChem CID 81423692) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-butan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name2-butan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
PubChem CID81423692
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-butan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
SMILESCCC(C)c1ncc2c(n1)CCC(C(=O)O)C2
InChIInChI=1S/C13H18N2O2/c1-3-8(2)12-14-7-10-6-9(13(16)17)4-5-11(10)15-12/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyRCVIAKUHLGWMFU-UHFFFAOYSA-N
XLogP2.18
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The IUPAC name of 2-butan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid (CID 81423692) is 2-butan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid.
What is the SMILES notation for 2-butan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The canonical SMILES for 2-butan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is CCC(C)c1ncc2c(n1)CCC(C(=O)O)C2.
What is the InChIKey of 2-butan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
The InChIKey is RCVIAKUHLGWMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-8(2)12-14-7-10-6-9(13(16)17)4-5-11(10)15-12/h7-9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-butan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid?
2-butan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid is sourced from PubChem (CID 81423692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).