1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

C14H14F3N3O2 — CID 162370668

IUPAC1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESO=C1NC(=O)N(c2cccnc2)C2CC(C(F)(F)F)CCC12
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)8-3-4-10-11(6-8)20(13(22)19-12(10)21)9-2-1-5-18-7-9/h1-2,5,7-8,10-11H,3-4,6H2,(H,19,21,22)
InChIKeyYWOLJDWXFZFSHZ-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.48
Rot. Bonds1

About 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (PubChem CID 162370668) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.

Molecular Properties

Compound Name1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
PubChem CID162370668
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESO=C1NC(=O)N(c2cccnc2)C2CC(C(F)(F)F)CCC12
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)8-3-4-10-11(6-8)20(13(22)19-12(10)21)9-2-1-5-18-7-9/h1-2,5,7-8,10-11H,3-4,6H2,(H,19,21,22)
InChIKeyYWOLJDWXFZFSHZ-UHFFFAOYSA-N
XLogP2.48
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione with MolForge

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Related Compounds

Parp-2-IN-1
CID 132576436
(3S)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxamide
CID 137648174
(3S)-1-(4,4-difluorocyclohexyl)-N-[5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-3-pyridinyl]pyrrolidine-3-carboxamide
CID 137652661
2-(2-hydroxy-4-oxoquinazolin-3(4H)-yl)-N-(pyridin-3-yl)acetamide
CID 4906968
(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-pyridin-3-ylpropanamide
CID 8027781
2-(2-hydroxy-4-oxoquinazolin-3(4H)-yl)-N-(pyridin-3-yl)butanamide
CID 4905540
1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[6-(trifluoromethyl)pyridin-3-yl]urea
CID 129267669
US10676446, Example 16
CID 155818276
1-(4-chloropyridin-3-yl)-7-(trifluoro-methyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 162370662
1-(pyridin-3-yl)-7-(trifluoromethyl)-pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 162370663
1-(2-methylpyridin-3-yl)-7-(trifluoro-methyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 162370671
1-(4-methylpyridin-3-yl)-7-(trifluoro-methyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 162370672

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The IUPAC name of 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (CID 162370668) is 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.
What is the SMILES notation for 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The canonical SMILES for 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is O=C1NC(=O)N(c2cccnc2)C2CC(C(F)(F)F)CCC12.
What is the InChIKey of 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The InChIKey is YWOLJDWXFZFSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c15-14(16,17)8-3-4-10-11(6-8)20(13(22)19-12(10)21)9-2-1-5-18-7-9/h1-2,5,7-8,10-11H,3-4,6H2,(H,19,21,22).
What are the key properties of 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione has a molecular weight of 313.28 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-7-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is sourced from PubChem (CID 162370668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).