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

C19H19CoF3N4O2 — CID 163257283

IUPAC[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-ylidene]cobalt
SMILESCOc1cc2[nH]c(=[Co])nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC
InChIInChI=1S/C19H19F3N4O2.Co/c1-10(11-4-12(19(20,21)22)6-13(23)5-11)26-18-14-7-16(27-2)17(28-3)8-15(14)24-9-25-18;/h4-8,10,24H,23H2,1-3H3,(H,25,26);
InChIKeyBMGRHMNRWJFLIJ-UHFFFAOYSA-N
MW451.31 g/mol
LogP4.43
Rot. Bonds5

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

[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-ylidene]cobalt (PubChem CID 163257283) has the molecular formula C19H19CoF3N4O2 and a molecular weight of 451.31 g/mol. Its IUPAC name is [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-ylidene]cobalt.

Molecular Properties

Compound Name[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-ylidene]cobalt
PubChem CID163257283
Molecular FormulaC19H19CoF3N4O2
Molecular Weight451.31 g/mol
Exact Mass451.08
IUPAC Name[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-ylidene]cobalt
SMILESCOc1cc2[nH]c(=[Co])nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC
InChIInChI=1S/C19H19F3N4O2.Co/c1-10(11-4-12(19(20,21)22)6-13(23)5-11)26-18-14-7-16(27-2)17(28-3)8-15(14)24-9-25-18;/h4-8,10,24H,23H2,1-3H3,(H,25,26);
InChIKeyBMGRHMNRWJFLIJ-UHFFFAOYSA-N
XLogP4.43
TPSA85.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 54.43
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]-6,7-dimethoxy-1H-quinazolin-2-ylidene]cobalt?
The IUPAC name of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-ylidene]cobalt (CID 163257283) is [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-ylidene]cobalt.
What is the SMILES notation for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-ylidene]cobalt?
The canonical SMILES for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-ylidene]cobalt is COc1cc2[nH]c(=[Co])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-ylidene]cobalt?
The InChIKey is BMGRHMNRWJFLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2.Co/c1-10(11-4-12(19(20,21)22)6-13(23)5-11)26-18-14-7-16(27-2)17(28-3)8-15(14)24-9-25-18;/h4-8,10,24H,23H2,1-3H3,(H,25,26);.
What are the key properties of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-ylidene]cobalt?
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6,7-dimethoxy-1H-quinazolin-2-ylidene]cobalt has a molecular weight of 451.31 g/mol, XLogP of 4.43, 5 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]-6,7-dimethoxy-1H-quinazolin-2-ylidene]cobalt is sourced from PubChem (CID 163257283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).