2-[4-[3-(ethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine

C21H27F3N6 — CID 121267214

About 2-[4-[3-(ethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine

2-[4-[3-(ethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 121267214) has the molecular formula C21H27F3N6 and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-[4-[3-(ethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 2-[4-[3-(ethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
• PubChem CID: 121267214
• Molecular Formula: C21H27F3N6
• Molecular Weight: 420.48 g/mol
• Exact Mass: 420.22
• IUPAC Name: 2-[4-[3-(ethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
• SMILES: CCNC1CCN(c2nc(-c3c(N)cc(C(F)(F)F)cc3N)nc3c2CCCC3)C1
• InChI: InChI=1S/C21H27F3N6/c1-2-27-13-7-8-30(11-13)20-14-5-3-4-6-17(14)28-19(29-20)18-15(25)9-12(10-16(18)26)21(22,23)24/h9-10,13,27H,2-8,11,25-26H2,1H3
• InChIKey: HMMFMFFEPQRFDN-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 93.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.48
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(ethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?

The IUPAC name of 2-[4-[3-(ethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine (CID 121267214) is 2-[4-[3-(ethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine.

What is the SMILES notation for 2-[4-[3-(ethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?

The canonical SMILES for 2-[4-[3-(ethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine is CCNC1CCN(c2nc(-c3c(N)cc(C(F)(F)F)cc3N)nc3c2CCCC3)C1.

What is the InChIKey of 2-[4-[3-(ethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?

The InChIKey is HMMFMFFEPQRFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6/c1-2-27-13-7-8-30(11-13)20-14-5-3-4-6-17(14)28-19(29-20)18-15(25)9-12(10-16(18)26)21(22,23)24/h9-10,13,27H,2-8,11,25-26H2,1H3.

What are the key properties of 2-[4-[3-(ethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?

2-[4-[3-(ethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 420.48 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(ethylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 121267214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).