N-[4-[(Z)-2-amino-3-methylsulfanylprop-2-enoxy]-3-methylphenyl]-5-propan-2-ylquinazolin-4-amine

C22H26N4OS — CID 143054037

About N-[4-[(Z)-2-amino-3-methylsulfanylprop-2-enoxy]-3-methylphenyl]-5-propan-2-ylquinazolin-4-amine

N-[4-[(Z)-2-amino-3-methylsulfanylprop-2-enoxy]-3-methylphenyl]-5-propan-2-ylquinazolin-4-amine (PubChem CID 143054037) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[4-[(Z)-2-amino-3-methylsulfanylprop-2-enoxy]-3-methylphenyl]-5-propan-2-ylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[4-[(Z)-2-amino-3-methylsulfanylprop-2-enoxy]-3-methylphenyl]-5-propan-2-ylquinazolin-4-amine
• PubChem CID: 143054037
• Molecular Formula: C22H26N4OS
• Molecular Weight: 394.54 g/mol
• Exact Mass: 394.18
• IUPAC Name: N-[4-[(Z)-2-amino-3-methylsulfanylprop-2-enoxy]-3-methylphenyl]-5-propan-2-ylquinazolin-4-amine
• SMILES: CS/C=C(\N)COc1ccc(Nc2ncnc3cccc(C(C)C)c23)cc1C
• InChI: InChI=1S/C22H26N4OS/c1-14(2)18-6-5-7-19-21(18)22(25-13-24-19)26-17-8-9-20(15(3)10-17)27-11-16(23)12-28-4/h5-10,12-14H,11,23H2,1-4H3,(H,24,25,26)/b16-12-
• InChIKey: VHMYFSAIPGFFFI-VBKFSLOCSA-N
• XLogP: 5.35
• TPSA: 73.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.54
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-2-amino-3-methylsulfanylprop-2-enoxy]-3-methylphenyl]-5-propan-2-ylquinazolin-4-amine?

The IUPAC name of N-[4-[(Z)-2-amino-3-methylsulfanylprop-2-enoxy]-3-methylphenyl]-5-propan-2-ylquinazolin-4-amine (CID 143054037) is N-[4-[(Z)-2-amino-3-methylsulfanylprop-2-enoxy]-3-methylphenyl]-5-propan-2-ylquinazolin-4-amine.

What is the SMILES notation for N-[4-[(Z)-2-amino-3-methylsulfanylprop-2-enoxy]-3-methylphenyl]-5-propan-2-ylquinazolin-4-amine?

The canonical SMILES for N-[4-[(Z)-2-amino-3-methylsulfanylprop-2-enoxy]-3-methylphenyl]-5-propan-2-ylquinazolin-4-amine is CS/C=C(\N)COc1ccc(Nc2ncnc3cccc(C(C)C)c23)cc1C.

What is the InChIKey of N-[4-[(Z)-2-amino-3-methylsulfanylprop-2-enoxy]-3-methylphenyl]-5-propan-2-ylquinazolin-4-amine?

The InChIKey is VHMYFSAIPGFFFI-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-14(2)18-6-5-7-19-21(18)22(25-13-24-19)26-17-8-9-20(15(3)10-17)27-11-16(23)12-28-4/h5-10,12-14H,11,23H2,1-4H3,(H,24,25,26)/b16-12-.

What are the key properties of N-[4-[(Z)-2-amino-3-methylsulfanylprop-2-enoxy]-3-methylphenyl]-5-propan-2-ylquinazolin-4-amine?

N-[4-[(Z)-2-amino-3-methylsulfanylprop-2-enoxy]-3-methylphenyl]-5-propan-2-ylquinazolin-4-amine has a molecular weight of 394.54 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(Z)-2-amino-3-methylsulfanylprop-2-enoxy]-3-methylphenyl]-5-propan-2-ylquinazolin-4-amine is sourced from PubChem (CID 143054037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).