4-(4-methylpyrimidin-2-yl)sulfanylquinazoline-2-carboxylic acid

C14H10N4O2S — CID 63868830

IUPAC4-(4-methylpyrimidin-2-yl)sulfanylquinazoline-2-carboxylic acid
SMILESCc1ccnc(Sc2nc(C(=O)O)nc3ccccc23)n1
InChIInChI=1S/C14H10N4O2S/c1-8-6-7-15-14(16-8)21-12-9-4-2-3-5-10(9)17-11(18-12)13(19)20/h2-7H,1H3,(H,19,20)
InChIKeyBOFCZOHTVWPGCD-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.58
Rot. Bonds3

About 4-(4-methylpyrimidin-2-yl)sulfanylquinazoline-2-carboxylic acid

4-(4-methylpyrimidin-2-yl)sulfanylquinazoline-2-carboxylic acid (PubChem CID 63868830) has the molecular formula C14H10N4O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 4-(4-methylpyrimidin-2-yl)sulfanylquinazoline-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylpyrimidin-2-yl)sulfanylquinazoline-2-carboxylic acid
PubChem CID63868830
Molecular FormulaC14H10N4O2S
Molecular Weight298.33 g/mol
Exact Mass298.05
IUPAC Name4-(4-methylpyrimidin-2-yl)sulfanylquinazoline-2-carboxylic acid
SMILESCc1ccnc(Sc2nc(C(=O)O)nc3ccccc23)n1
InChIInChI=1S/C14H10N4O2S/c1-8-6-7-15-14(16-8)21-12-9-4-2-3-5-10(9)17-11(18-12)13(19)20/h2-7H,1H3,(H,19,20)
InChIKeyBOFCZOHTVWPGCD-UHFFFAOYSA-N
XLogP2.58
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpyrimidin-2-yl)sulfanylquinazoline-2-carboxylic acid?
The IUPAC name of 4-(4-methylpyrimidin-2-yl)sulfanylquinazoline-2-carboxylic acid (CID 63868830) is 4-(4-methylpyrimidin-2-yl)sulfanylquinazoline-2-carboxylic acid.
What is the SMILES notation for 4-(4-methylpyrimidin-2-yl)sulfanylquinazoline-2-carboxylic acid?
The canonical SMILES for 4-(4-methylpyrimidin-2-yl)sulfanylquinazoline-2-carboxylic acid is Cc1ccnc(Sc2nc(C(=O)O)nc3ccccc23)n1.
What is the InChIKey of 4-(4-methylpyrimidin-2-yl)sulfanylquinazoline-2-carboxylic acid?
The InChIKey is BOFCZOHTVWPGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S/c1-8-6-7-15-14(16-8)21-12-9-4-2-3-5-10(9)17-11(18-12)13(19)20/h2-7H,1H3,(H,19,20).
What are the key properties of 4-(4-methylpyrimidin-2-yl)sulfanylquinazoline-2-carboxylic acid?
4-(4-methylpyrimidin-2-yl)sulfanylquinazoline-2-carboxylic acid has a molecular weight of 298.33 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpyrimidin-2-yl)sulfanylquinazoline-2-carboxylic acid is sourced from PubChem (CID 63868830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).