(6S)-2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-quinazoline-6-carboxylic acid

C10H12N2O3 — CID 136882941

IUPAC(6S)-2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-quinazoline-6-carboxylic acid
SMILESCc1nc2c(c(=O)[nH]1)C[C@@H](C(=O)O)CC2
InChIInChI=1S/C10H12N2O3/c1-5-11-8-3-2-6(10(14)15)4-7(8)9(13)12-5/h6H,2-4H2,1H3,(H,14,15)(H,11,12,13)/t6-/m0/s1
InChIKeyPLAYVYGIJNLGPQ-LURJTMIESA-N
MW208.22 g/mol
LogP0.27
Rot. Bonds1

About (6S)-2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-quinazoline-6-carboxylic acid

(6S)-2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-quinazoline-6-carboxylic acid (PubChem CID 136882941) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is (6S)-2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-quinazoline-6-carboxylic acid
PubChem CID136882941
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name(6S)-2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-quinazoline-6-carboxylic acid
SMILESCc1nc2c(c(=O)[nH]1)C[C@@H](C(=O)O)CC2
InChIInChI=1S/C10H12N2O3/c1-5-11-8-3-2-6(10(14)15)4-7(8)9(13)12-5/h6H,2-4H2,1H3,(H,14,15)(H,11,12,13)/t6-/m0/s1
InChIKeyPLAYVYGIJNLGPQ-LURJTMIESA-N
XLogP0.27
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-quinazoline-6-carboxylic acid?
The IUPAC name of (6S)-2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-quinazoline-6-carboxylic acid (CID 136882941) is (6S)-2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-quinazoline-6-carboxylic acid.
What is the SMILES notation for (6S)-2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-quinazoline-6-carboxylic acid?
The canonical SMILES for (6S)-2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-quinazoline-6-carboxylic acid is Cc1nc2c(c(=O)[nH]1)C[C@@H](C(=O)O)CC2.
What is the InChIKey of (6S)-2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-quinazoline-6-carboxylic acid?
The InChIKey is PLAYVYGIJNLGPQ-LURJTMIESA-N. The full InChI is InChI=1S/C10H12N2O3/c1-5-11-8-3-2-6(10(14)15)4-7(8)9(13)12-5/h6H,2-4H2,1H3,(H,14,15)(H,11,12,13)/t6-/m0/s1.
What are the key properties of (6S)-2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-quinazoline-6-carboxylic acid?
(6S)-2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-quinazoline-6-carboxylic acid has a molecular weight of 208.22 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-quinazoline-6-carboxylic acid is sourced from PubChem (CID 136882941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).