1-[(2-methylquinazolin-4-yl)amino]-3-[1-[[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbamoylamino]hexyl]urea

C26H29F3N10O2 — CID 58672454

About 1-[(2-methylquinazolin-4-yl)amino]-3-[1-[[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbamoylamino]hexyl]urea

1-[(2-methylquinazolin-4-yl)amino]-3-[1-[[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbamoylamino]hexyl]urea (PubChem CID 58672454) has the molecular formula C26H29F3N10O2 and a molecular weight of 570.58 g/mol. Its IUPAC name is 1-[(2-methylquinazolin-4-yl)amino]-3-[1-[[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbamoylamino]hexyl]urea.

Molecular Properties

• Compound Name: 1-[(2-methylquinazolin-4-yl)amino]-3-[1-[[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbamoylamino]hexyl]urea
• PubChem CID: 58672454
• Molecular Formula: C26H29F3N10O2
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.24
• IUPAC Name: 1-[(2-methylquinazolin-4-yl)amino]-3-[1-[[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbamoylamino]hexyl]urea
• SMILES: CCCCCC(NC(=O)NNc1nc(C)nc2ccccc12)NC(=O)NNc1nc(C(F)(F)F)nc2ccccc12
• InChI: InChI=1S/C26H29F3N10O2/c1-3-4-5-14-20(33-24(40)38-36-21-16-10-6-8-12-18(16)30-15(2)31-21)34-25(41)39-37-22-17-11-7-9-13-19(17)32-23(35-22)26(27,28)29/h6-13,20H,3-5,14H2,1-2H3,(H,30,31,36)(H,32,35,37)(H2,33,38,40)(H2,34,39,41)
• InChIKey: NKIYGZFWHKCHFN-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 157.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylquinazolin-4-yl)amino]-3-[1-[[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbamoylamino]hexyl]urea?

The IUPAC name of 1-[(2-methylquinazolin-4-yl)amino]-3-[1-[[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbamoylamino]hexyl]urea (CID 58672454) is 1-[(2-methylquinazolin-4-yl)amino]-3-[1-[[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbamoylamino]hexyl]urea.

What is the SMILES notation for 1-[(2-methylquinazolin-4-yl)amino]-3-[1-[[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbamoylamino]hexyl]urea?

The canonical SMILES for 1-[(2-methylquinazolin-4-yl)amino]-3-[1-[[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbamoylamino]hexyl]urea is CCCCCC(NC(=O)NNc1nc(C)nc2ccccc12)NC(=O)NNc1nc(C(F)(F)F)nc2ccccc12.

What is the InChIKey of 1-[(2-methylquinazolin-4-yl)amino]-3-[1-[[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbamoylamino]hexyl]urea?

The InChIKey is NKIYGZFWHKCHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N10O2/c1-3-4-5-14-20(33-24(40)38-36-21-16-10-6-8-12-18(16)30-15(2)31-21)34-25(41)39-37-22-17-11-7-9-13-19(17)32-23(35-22)26(27,28)29/h6-13,20H,3-5,14H2,1-2H3,(H,30,31,36)(H,32,35,37)(H2,33,38,40)(H2,34,39,41).

What are the key properties of 1-[(2-methylquinazolin-4-yl)amino]-3-[1-[[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbamoylamino]hexyl]urea?

1-[(2-methylquinazolin-4-yl)amino]-3-[1-[[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbamoylamino]hexyl]urea has a molecular weight of 570.58 g/mol, XLogP of 4.76, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methylquinazolin-4-yl)amino]-3-[1-[[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbamoylamino]hexyl]urea is sourced from PubChem (CID 58672454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).