1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-7-(trifluoromethyl)quinazoline-2,4-dione

C14H11F3N4O2 — CID 166761743

IUPAC1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-7-(trifluoromethyl)quinazoline-2,4-dione
SMILESC=N/N=C(\C=C/C)n1c(=O)[nH]c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H11F3N4O2/c1-3-4-11(20-18-2)21-10-7-8(14(15,16)17)5-6-9(10)12(22)19-13(21)23/h3-7H,2H2,1H3,(H,19,22,23)/b4-3-,20-11+
InChIKeyYCCVJZQNTDONNX-OXOYHDAYSA-N
MW324.26 g/mol
LogP2.15
Rot. Bonds2

About 1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-7-(trifluoromethyl)quinazoline-2,4-dione

1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-7-(trifluoromethyl)quinazoline-2,4-dione (PubChem CID 166761743) has the molecular formula C14H11F3N4O2 and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-7-(trifluoromethyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-7-(trifluoromethyl)quinazoline-2,4-dione
PubChem CID166761743
Molecular FormulaC14H11F3N4O2
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Name1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-7-(trifluoromethyl)quinazoline-2,4-dione
SMILESC=N/N=C(\C=C/C)n1c(=O)[nH]c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H11F3N4O2/c1-3-4-11(20-18-2)21-10-7-8(14(15,16)17)5-6-9(10)12(22)19-13(21)23/h3-7H,2H2,1H3,(H,19,22,23)/b4-3-,20-11+
InChIKeyYCCVJZQNTDONNX-OXOYHDAYSA-N
XLogP2.15
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-Trifluoromethyl-3-hydroxy-quinazoline-2,4-dione
CID 66571808
N-(3,4-difluorophenyl)-2,4-dioxo-3-pentyl-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 15988192
2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]-1H-quinazolin-4-one
CID 594988
7-Methyl-2,2-bis(trifluoromethyl)-1,2,3,4-tetrahydroquinazolin-4-one
CID 3389424
1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 135620578
7-Methylquinazoline-2,4(1H,3H)-dione
CID 14859989
6-Amino-7-trifluoromethyl-1h-quinazoline-2,4-dione
CID 18925797
3-tert-butyl-7-fluoro-1H-quinazoline-2,4-dione
CID 117261624
2-(2-Methylprop-2-enyl)-2-(trifluoromethyl)-1,3-dihydroquinazolin-4-one
CID 13675057
5-(4-Fluorophenyl)-[1,3,5]triazino[1,2-a]quinazoline-1,3,6-trione
CID 135017584
3-(2-Methylprop-2-en-1-yl)-2-sulfanylidene-7-(trifluoromethyl)-2,3-dihydroquinazolin-4(1h)-one
CID 154585201
7-Methyl-3-phenylquinazoline-2,4(1h,3h)-dione
CID 58641861

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-7-(trifluoromethyl)quinazoline-2,4-dione?
The IUPAC name of 1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-7-(trifluoromethyl)quinazoline-2,4-dione (CID 166761743) is 1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-7-(trifluoromethyl)quinazoline-2,4-dione.
What is the SMILES notation for 1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-7-(trifluoromethyl)quinazoline-2,4-dione?
The canonical SMILES for 1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-7-(trifluoromethyl)quinazoline-2,4-dione is C=N/N=C(\C=C/C)n1c(=O)[nH]c(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-7-(trifluoromethyl)quinazoline-2,4-dione?
The InChIKey is YCCVJZQNTDONNX-OXOYHDAYSA-N. The full InChI is InChI=1S/C14H11F3N4O2/c1-3-4-11(20-18-2)21-10-7-8(14(15,16)17)5-6-9(10)12(22)19-13(21)23/h3-7H,2H2,1H3,(H,19,22,23)/b4-3-,20-11+.
What are the key properties of 1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-7-(trifluoromethyl)quinazoline-2,4-dione?
1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-7-(trifluoromethyl)quinazoline-2,4-dione has a molecular weight of 324.26 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-7-(trifluoromethyl)quinazoline-2,4-dione is sourced from PubChem (CID 166761743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).