6-[[3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-5H-quinazoline-2,4-diamine

C16H16F3N5O — CID 54516110

IUPAC6-[[3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-5H-quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(n1)CCC(=NOCc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)10-3-1-2-9(6-10)8-25-24-11-4-5-13-12(7-11)14(20)23-15(21)22-13/h1-3,6H,4-5,7-8H2,(H4,20,21,22,23)
InChIKeyYMNPOMQRUZOEPV-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.72
Rot. Bonds3

About 6-[[3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-5H-quinazoline-2,4-diamine

6-[[3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-5H-quinazoline-2,4-diamine (PubChem CID 54516110) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 6-[[3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-5H-quinazoline-2,4-diamine.

Molecular Properties

Compound Name6-[[3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-5H-quinazoline-2,4-diamine
PubChem CID54516110
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name6-[[3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-5H-quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(n1)CCC(=NOCc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C16H16F3N5O/c17-16(18,19)10-3-1-2-9(6-10)8-25-24-11-4-5-13-12(7-11)14(20)23-15(21)22-13/h1-3,6H,4-5,7-8H2,(H4,20,21,22,23)
InChIKeyYMNPOMQRUZOEPV-UHFFFAOYSA-N
XLogP2.72
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-5H-quinazoline-2,4-diamine?
The IUPAC name of 6-[[3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-5H-quinazoline-2,4-diamine (CID 54516110) is 6-[[3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-5H-quinazoline-2,4-diamine.
What is the SMILES notation for 6-[[3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-5H-quinazoline-2,4-diamine?
The canonical SMILES for 6-[[3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-5H-quinazoline-2,4-diamine is Nc1nc(N)c2c(n1)CCC(=NOCc1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of 6-[[3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-5H-quinazoline-2,4-diamine?
The InChIKey is YMNPOMQRUZOEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c17-16(18,19)10-3-1-2-9(6-10)8-25-24-11-4-5-13-12(7-11)14(20)23-15(21)22-13/h1-3,6H,4-5,7-8H2,(H4,20,21,22,23).
What are the key properties of 6-[[3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-5H-quinazoline-2,4-diamine?
6-[[3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-5H-quinazoline-2,4-diamine has a molecular weight of 351.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-5H-quinazoline-2,4-diamine is sourced from PubChem (CID 54516110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).