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

C14H14F3N3O2 — CID 117262875

IUPAC3-(pyrrolidin-3-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2c(=O)n1CC1CCNC1
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)9-1-2-10-11(5-9)19-13(22)20(12(10)21)7-8-3-4-18-6-8/h1-2,5,8,18H,3-4,6-7H2,(H,19,22)
InChIKeyPNSRLEHAMYZEAL-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.32
Rot. Bonds2

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

3-(pyrrolidin-3-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 117262875) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 3-(pyrrolidin-3-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(pyrrolidin-3-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID117262875
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name3-(pyrrolidin-3-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(C(F)(F)F)ccc2c(=O)n1CC1CCNC1
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)9-1-2-10-11(5-9)19-13(22)20(12(10)21)7-8-3-4-18-6-8/h1-2,5,8,18H,3-4,6-7H2,(H,19,22)
InChIKeyPNSRLEHAMYZEAL-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(pyrrolidin-2-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262841
3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207111
7-methyl-3-(piperidin-3-ylmethyl)-1H-quinazoline-2,4-dione
CID 117262886
6-methoxy-3-(pyrrolidin-3-ylmethyl)-1H-quinazoline-2,4-dione
CID 117262552
5-hydroxy-3-(pyrrolidin-3-ylmethyl)-1H-quinazoline-2,4-dione
CID 117262188
3-pyrrolidin-2-yl-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262896
5-(1,1-difluoro-2-pyrrolidin-3-ylethyl)-1,3-dihydrobenzimidazol-2-one
CID 116840235
3-(oxolan-3-yl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117261468
3-phenylmethoxy-7-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 66572213
3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 84807242
3-(piperidin-3-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one
CID 117263974
6-methoxy-1-methyl-3-(pyrrolidin-3-ylmethyl)quinazoline-2,4-dione
CID 117262554

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-3-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(pyrrolidin-3-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 117262875) is 3-(pyrrolidin-3-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(pyrrolidin-3-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(pyrrolidin-3-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is O=c1[nH]c2cc(C(F)(F)F)ccc2c(=O)n1CC1CCNC1.
What is the InChIKey of 3-(pyrrolidin-3-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is PNSRLEHAMYZEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c15-14(16,17)9-1-2-10-11(5-9)19-13(22)20(12(10)21)7-8-3-4-18-6-8/h1-2,5,8,18H,3-4,6-7H2,(H,19,22).
What are the key properties of 3-(pyrrolidin-3-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione?
3-(pyrrolidin-3-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 313.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-3-ylmethyl)-7-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 117262875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).