4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-7-methyl-1H-quinazolin-2-one

C19H19F3N4O2 — CID 163257247

IUPAC4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-7-methyl-1H-quinazolin-2-one
SMILESCOc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(=O)[nH]c2cc1C
InChIInChI=1S/C19H19F3N4O2/c1-9-4-15-14(8-16(9)28-3)17(26-18(27)25-15)24-10(2)11-5-12(19(20,21)22)7-13(23)6-11/h4-8,10H,23H2,1-3H3,(H2,24,25,26,27)
InChIKeyDECWBWWXJCYWJM-UHFFFAOYSA-N
MW392.38 g/mol
LogP4.01
Rot. Bonds4

About 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-7-methyl-1H-quinazolin-2-one

4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-7-methyl-1H-quinazolin-2-one (PubChem CID 163257247) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-7-methyl-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-7-methyl-1H-quinazolin-2-one
PubChem CID163257247
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-7-methyl-1H-quinazolin-2-one
SMILESCOc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(=O)[nH]c2cc1C
InChIInChI=1S/C19H19F3N4O2/c1-9-4-15-14(8-16(9)28-3)17(26-18(27)25-15)24-10(2)11-5-12(19(20,21)22)7-13(23)6-11/h4-8,10H,23H2,1-3H3,(H2,24,25,26,27)
InChIKeyDECWBWWXJCYWJM-UHFFFAOYSA-N
XLogP4.01
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-6-methoxy-7-methyl-1H-quinazolin-2-one?
The IUPAC name of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-7-methyl-1H-quinazolin-2-one (CID 163257247) is 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-7-methyl-1H-quinazolin-2-one.
What is the SMILES notation for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-7-methyl-1H-quinazolin-2-one?
The canonical SMILES for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-7-methyl-1H-quinazolin-2-one is COc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(=O)[nH]c2cc1C.
What is the InChIKey of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-7-methyl-1H-quinazolin-2-one?
The InChIKey is DECWBWWXJCYWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c1-9-4-15-14(8-16(9)28-3)17(26-18(27)25-15)24-10(2)11-5-12(19(20,21)22)7-13(23)6-11/h4-8,10H,23H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-7-methyl-1H-quinazolin-2-one?
4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-7-methyl-1H-quinazolin-2-one has a molecular weight of 392.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-7-methyl-1H-quinazolin-2-one is sourced from PubChem (CID 163257247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).