N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine

C24H28F3N5O2S — CID 170316397

About N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine (PubChem CID 170316397) has the molecular formula C24H28F3N5O2S and a molecular weight of 507.58 g/mol. Its IUPAC name is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine
• PubChem CID: 170316397
• Molecular Formula: C24H28F3N5O2S
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.19
• IUPAC Name: N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine
• SMILES: [H]N=S1(=O)CCC(c2cc3c(NC(C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)CC1
• InChI: InChI=1S/C24H28F3N5O2S/c1-13(16-8-17(24(25,26)27)10-18(28)9-16)30-23-20-11-19(15-4-6-35(29,33)7-5-15)22(34-3)12-21(20)31-14(2)32-23/h8-13,15,29H,4-7,28H2,1-3H3,(H,30,31,32)
• InChIKey: FRCYFWZIILRPTR-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 113.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine?

The IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine (CID 170316397) is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine.

What is the SMILES notation for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine?

The canonical SMILES for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine is [H]N=S1(=O)CCC(c2cc3c(NC(C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)CC1.

What is the InChIKey of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine?

The InChIKey is FRCYFWZIILRPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2S/c1-13(16-8-17(24(25,26)27)10-18(28)9-16)30-23-20-11-19(15-4-6-35(29,33)7-5-15)22(34-3)12-21(20)31-14(2)32-23/h8-13,15,29H,4-7,28H2,1-3H3,(H,30,31,32).

What are the key properties of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine?

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine has a molecular weight of 507.58 g/mol, XLogP of 5.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 170316397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).