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

C19H19F3N4O3 — CID 163257254

IUPAC4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-one
SMILESCOc1cc2[nH]c(=O)nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC
InChIInChI=1S/C19H19F3N4O3/c1-9(10-4-11(19(20,21)22)6-12(23)5-10)24-17-13-7-15(28-2)16(29-3)8-14(13)25-18(27)26-17/h4-9H,23H2,1-3H3,(H2,24,25,26,27)
InChIKeyMQEAFDHHMLMSKN-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.71
Rot. Bonds5

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

4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-one (PubChem CID 163257254) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-one
PubChem CID163257254
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-one
SMILESCOc1cc2[nH]c(=O)nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC
InChIInChI=1S/C19H19F3N4O3/c1-9(10-4-11(19(20,21)22)6-12(23)5-10)24-17-13-7-15(28-2)16(29-3)8-14(13)25-18(27)26-17/h4-9H,23H2,1-3H3,(H2,24,25,26,27)
InChIKeyMQEAFDHHMLMSKN-UHFFFAOYSA-N
XLogP3.71
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-6,7-dimethoxy-1H-quinazolin-2-one?
The IUPAC name of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-one (CID 163257254) is 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-one.
What is the SMILES notation for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-one?
The canonical SMILES for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-one is COc1cc2[nH]c(=O)nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC.
What is the InChIKey of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-one?
The InChIKey is MQEAFDHHMLMSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c1-9(10-4-11(19(20,21)22)6-12(23)5-10)24-17-13-7-15(28-2)16(29-3)8-14(13)25-18(27)26-17/h4-9H,23H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-one?
4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-one has a molecular weight of 408.38 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-one is sourced from PubChem (CID 163257254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).