3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

C14H14F3N3O2 — CID 117262841

IUPAC3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2c(=O)n1CC1CCCN1
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)8-3-4-10-11(6-8)19-13(22)20(12(10)21)7-9-2-1-5-18-9/h3-4,6,9,18H,1-2,5,7H2,(H,19,22)
InChIKeyCPDVFUOHVYGYID-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.46
Rot. Bonds2

About 3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione

3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 117262841) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID117262841
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2c(=O)n1CC1CCCN1
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)8-3-4-10-11(6-8)19-13(22)20(12(10)21)7-9-2-1-5-18-9/h3-4,6,9,18H,1-2,5,7H2,(H,19,22)
InChIKeyCPDVFUOHVYGYID-UHFFFAOYSA-N
XLogP1.46
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(pyrrolidin-3-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262875
3-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262896
3-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262139
1-[[(2R)-pyrrolidin-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-one
CID 95386384
3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208817
4-hydroxy-3-(pyrrolidin-2-ylmethyl)-1H-benzimidazol-2-one
CID 84796016
3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207111
3-(oxolan-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117261468
3-phenylmethoxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 66572213
7-methyl-3-(piperidin-3-ylmethyl)-1H-quinazoline-2,4-dione
CID 117262886
3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207320
5-bromo-1-[[(2S)-pyrrolidin-2-yl]methyl]pyridin-2-one
CID 102819741

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 117262841) is 3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is O=c1[nH]c2cc(C(F)(F)F)ccc2c(=O)n1CC1CCCN1.
What is the InChIKey of 3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is CPDVFUOHVYGYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c15-14(16,17)8-3-4-10-11(6-8)19-13(22)20(12(10)21)7-9-2-1-5-18-9/h3-4,6,9,18H,1-2,5,7H2,(H,19,22).
What are the key properties of 3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 313.28 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 117262841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).