3-methyl-7-(2-methylsulfanylphenyl)-4H-quinazoline-2,4-diamine

C16H18N4S — CID 69078741

IUPAC3-methyl-7-(2-methylsulfanylphenyl)-4H-quinazoline-2,4-diamine
SMILESCSc1ccccc1-c1ccc2c(c1)N=C(N)N(C)C2N
InChIInChI=1S/C16H18N4S/c1-20-15(17)12-8-7-10(9-13(12)19-16(20)18)11-5-3-4-6-14(11)21-2/h3-9,15H,17H2,1-2H3,(H2,18,19)
InChIKeyQVGHDPGHLXAAPV-UHFFFAOYSA-N
MW298.42 g/mol
LogP2.92
Rot. Bonds2

About 3-methyl-7-(2-methylsulfanylphenyl)-4H-quinazoline-2,4-diamine

3-methyl-7-(2-methylsulfanylphenyl)-4H-quinazoline-2,4-diamine (PubChem CID 69078741) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 3-methyl-7-(2-methylsulfanylphenyl)-4H-quinazoline-2,4-diamine.

Molecular Properties

Compound Name3-methyl-7-(2-methylsulfanylphenyl)-4H-quinazoline-2,4-diamine
PubChem CID69078741
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name3-methyl-7-(2-methylsulfanylphenyl)-4H-quinazoline-2,4-diamine
SMILESCSc1ccccc1-c1ccc2c(c1)N=C(N)N(C)C2N
InChIInChI=1S/C16H18N4S/c1-20-15(17)12-8-7-10(9-13(12)19-16(20)18)11-5-3-4-6-14(11)21-2/h3-9,15H,17H2,1-2H3,(H2,18,19)
InChIKeyQVGHDPGHLXAAPV-UHFFFAOYSA-N
XLogP2.92
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-methylsulfanylphenyl)-4H-quinazoline-2,4-diamine?
The IUPAC name of 3-methyl-7-(2-methylsulfanylphenyl)-4H-quinazoline-2,4-diamine (CID 69078741) is 3-methyl-7-(2-methylsulfanylphenyl)-4H-quinazoline-2,4-diamine.
What is the SMILES notation for 3-methyl-7-(2-methylsulfanylphenyl)-4H-quinazoline-2,4-diamine?
The canonical SMILES for 3-methyl-7-(2-methylsulfanylphenyl)-4H-quinazoline-2,4-diamine is CSc1ccccc1-c1ccc2c(c1)N=C(N)N(C)C2N.
What is the InChIKey of 3-methyl-7-(2-methylsulfanylphenyl)-4H-quinazoline-2,4-diamine?
The InChIKey is QVGHDPGHLXAAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-20-15(17)12-8-7-10(9-13(12)19-16(20)18)11-5-3-4-6-14(11)21-2/h3-9,15H,17H2,1-2H3,(H2,18,19).
What are the key properties of 3-methyl-7-(2-methylsulfanylphenyl)-4H-quinazoline-2,4-diamine?
3-methyl-7-(2-methylsulfanylphenyl)-4H-quinazoline-2,4-diamine has a molecular weight of 298.42 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-methylsulfanylphenyl)-4H-quinazoline-2,4-diamine is sourced from PubChem (CID 69078741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).