(2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate

C16H14N4O2S — CID 25142547

IUPAC(2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate
SMILESCSc1ccccc1OC(=O)c1ccc2nc(N)nc(N)c2c1
InChIInChI=1S/C16H14N4O2S/c1-23-13-5-3-2-4-12(13)22-15(21)9-6-7-11-10(8-9)14(17)20-16(18)19-11/h2-8H,1H3,(H4,17,18,19,20)
InChIKeyNIUZPALFWLHGBR-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.74
Rot. Bonds3

About (2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate

(2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate (PubChem CID 25142547) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is (2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate.

Molecular Properties

Compound Name(2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate
PubChem CID25142547
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name(2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate
SMILESCSc1ccccc1OC(=O)c1ccc2nc(N)nc(N)c2c1
InChIInChI=1S/C16H14N4O2S/c1-23-13-5-3-2-4-12(13)22-15(21)9-6-7-11-10(8-9)14(17)20-16(18)19-11/h2-8H,1H3,(H4,17,18,19,20)
InChIKeyNIUZPALFWLHGBR-UHFFFAOYSA-N
XLogP2.74
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate
CID 69175927
(4-methylsulfanylnaphthalen-1-yl) benzoate
CID 91703997
N-[(2,4-diaminoquinazolin-6-yl)methyl]benzamide
CID 172623055
(2-benzoyloxyphenyl)sulfanylformic acid
CID 88500039
methyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate
CID 91440929
(2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate
CID 3008595
6-(4-fluorophenyl)quinazoline-2,4-diamine
CID 24810151
(4S)-4-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-5-methoxy-2-methylidene-5-oxopentanoic acid
CID 67963921
2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid
CID 83215087
6-(phenylsulfanylmethyl)quinazoline-2,4-diamine
CID 10779267
(4-aminoquinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate
CID 17416373
2,2-dichloro-N-(2,4-diaminoquinazolin-6-yl)acetamide;ethanol
CID 54599627

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate?
The IUPAC name of (2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate (CID 25142547) is (2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate.
What is the SMILES notation for (2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate?
The canonical SMILES for (2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate is CSc1ccccc1OC(=O)c1ccc2nc(N)nc(N)c2c1.
What is the InChIKey of (2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate?
The InChIKey is NIUZPALFWLHGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-23-13-5-3-2-4-12(13)22-15(21)9-6-7-11-10(8-9)14(17)20-16(18)19-11/h2-8H,1H3,(H4,17,18,19,20).
What are the key properties of (2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate?
(2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate has a molecular weight of 326.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl) 2,4-diaminoquinazoline-6-carboxylate is sourced from PubChem (CID 25142547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).