N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine

C16H14F3N5 — CID 135729379

IUPACN-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine
SMILESCc1cc(/C=N/Nc2nc(C(F)(F)F)nc3ccccc23)c(C)[nH]1
InChIInChI=1S/C16H14F3N5/c1-9-7-11(10(2)21-9)8-20-24-14-12-5-3-4-6-13(12)22-15(23-14)16(17,18)19/h3-8,21H,1-2H3,(H,22,23,24)/b20-8+
InChIKeyJFCIEUZWFAJIQS-DNTJNYDQSA-N
MW333.32 g/mol
LogP4.04
Rot. Bonds3

About N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine

N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine (PubChem CID 135729379) has the molecular formula C16H14F3N5 and a molecular weight of 333.32 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine
PubChem CID135729379
Molecular FormulaC16H14F3N5
Molecular Weight333.32 g/mol
Exact Mass333.12
IUPAC NameN-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine
SMILESCc1cc(/C=N/Nc2nc(C(F)(F)F)nc3ccccc23)c(C)[nH]1
InChIInChI=1S/C16H14F3N5/c1-9-7-11(10(2)21-9)8-20-24-14-12-5-3-4-6-13(12)22-15(23-14)16(17,18)19/h3-8,21H,1-2H3,(H,22,23,24)/b20-8+
InChIKeyJFCIEUZWFAJIQS-DNTJNYDQSA-N
XLogP4.04
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine (CID 135729379) is N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine is Cc1cc(/C=N/Nc2nc(C(F)(F)F)nc3ccccc23)c(C)[nH]1.
What is the InChIKey of N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is JFCIEUZWFAJIQS-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H14F3N5/c1-9-7-11(10(2)21-9)8-20-24-14-12-5-3-4-6-13(12)22-15(23-14)16(17,18)19/h3-8,21H,1-2H3,(H,22,23,24)/b20-8+.
What are the key properties of N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine?
N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 333.32 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 135729379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).