methyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate

C19H13F7N4O3 — CID 90996545

IUPACmethyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate
SMILESCOC(=O)N1C(=O)N(N=Cc2cccnc2)Cc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C19H13F7N4O3/c1-33-16(32)30-14-5-4-13(17(20,18(21,22)23)19(24,25)26)7-12(14)10-29(15(30)31)28-9-11-3-2-6-27-8-11/h2-9H,10H2,1H3
InChIKeyQIEPUKJOWYNCFZ-UHFFFAOYSA-N
MW478.32 g/mol
LogP4.91
Rot. Bonds3

About methyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate

methyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate (PubChem CID 90996545) has the molecular formula C19H13F7N4O3 and a molecular weight of 478.32 g/mol. Its IUPAC name is methyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate
PubChem CID90996545
Molecular FormulaC19H13F7N4O3
Molecular Weight478.32 g/mol
Exact Mass478.09
IUPAC Namemethyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate
SMILESCOC(=O)N1C(=O)N(N=Cc2cccnc2)Cc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C19H13F7N4O3/c1-33-16(32)30-14-5-4-13(17(20,18(21,22)23)19(24,25)26)7-12(14)10-29(15(30)31)28-9-11-3-2-6-27-8-11/h2-9H,10H2,1H3
InChIKeyQIEPUKJOWYNCFZ-UHFFFAOYSA-N
XLogP4.91
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.32
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one
CID 23110909
6-(1,1,2,2,2-pentafluoroethyl)-3-(pyridin-3-ylmethylideneamino)-1,4-dihydroquinazolin-2-one
CID 73021333
3-(pyridin-3-ylmethylideneamino)-6-[4-(trifluoromethyl)phenyl]-1,4-dihydroquinazolin-2-one
CID 123214559
3-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethoxy)-1,4-dihydroquinazolin-2-one
CID 11667177
6-methyl-4-[(E)-pyridin-3-ylmethylideneamino]-2,5-dihydropyrazin-3-one
CID 172942188
6-methyl-4-[(Z)-pyridin-3-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one
CID 6035169
6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(E)-pyridin-3-ylmethylideneamino]-1,4-dihydroquinazolin-2-one
CID 172947850
6-(ethoxymethyl)-4-[(E)-pyridin-3-ylmethylideneamino]-2,5-dihydro-1,2,4-triazin-3-one
CID 19350746
2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 126202012
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide
CID 35796779
1-acetyl-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(pyridin-3-ylmethylamino)-4H-quinazolin-2-one;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 91885606
tert-butyl (NE)-N-(pyridin-3-ylmethylidene)carbamate
CID 11481157

Frequently Asked Questions

What is the IUPAC name of methyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate?
The IUPAC name of methyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate (CID 90996545) is methyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate.
What is the SMILES notation for methyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate?
The canonical SMILES for methyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate is COC(=O)N1C(=O)N(N=Cc2cccnc2)Cc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of methyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate?
The InChIKey is QIEPUKJOWYNCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F7N4O3/c1-33-16(32)30-14-5-4-13(17(20,18(21,22)23)19(24,25)26)7-12(14)10-29(15(30)31)28-9-11-3-2-6-27-8-11/h2-9H,10H2,1H3.
What are the key properties of methyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate?
methyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate has a molecular weight of 478.32 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-3-(pyridin-3-ylmethylideneamino)-4H-quinazoline-1-carboxylate is sourced from PubChem (CID 90996545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).