[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate

C24H27F3N6O3 — CID 167197387

IUPAC[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate
SMILESCOc1cc2nc(C)nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC(=O)N1CCNCC1
InChIInChI=1S/C24H27F3N6O3/c1-13(15-8-16(24(25,26)27)10-17(28)9-15)30-22-18-11-21(36-23(34)33-6-4-29-5-7-33)20(35-3)12-19(18)31-14(2)32-22/h8-13,29H,4-7,28H2,1-3H3,(H,30,31,32)
InChIKeyOTWVBEPBPREFLG-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.12
Rot. Bonds5

About [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate

[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate (PubChem CID 167197387) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate
PubChem CID167197387
Molecular FormulaC24H27F3N6O3
Molecular Weight504.51 g/mol
Exact Mass504.21
IUPAC Name[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate
SMILESCOc1cc2nc(C)nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC(=O)N1CCNCC1
InChIInChI=1S/C24H27F3N6O3/c1-13(15-8-16(24(25,26)27)10-17(28)9-15)30-22-18-11-21(36-23(34)33-6-4-29-5-7-33)20(35-3)12-19(18)31-14(2)32-22/h8-13,29H,4-7,28H2,1-3H3,(H,30,31,32)
InChIKeyOTWVBEPBPREFLG-UHFFFAOYSA-N
XLogP4.12
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate?
The IUPAC name of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate (CID 167197387) is [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate.
What is the SMILES notation for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate?
The canonical SMILES for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate is COc1cc2nc(C)nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC(=O)N1CCNCC1.
What is the InChIKey of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate?
The InChIKey is OTWVBEPBPREFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c1-13(15-8-16(24(25,26)27)10-17(28)9-15)30-22-18-11-21(36-23(34)33-6-4-29-5-7-33)20(35-3)12-19(18)31-14(2)32-22/h8-13,29H,4-7,28H2,1-3H3,(H,30,31,32).
What are the key properties of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate?
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate has a molecular weight of 504.51 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate is sourced from PubChem (CID 167197387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).