1-methyl-3-pyrrolidin-2-yl-7-(trifluoromethyl)quinazoline-2,4-dione

C14H14F3N3O2 — CID 117262897

IUPAC1-methyl-3-pyrrolidin-2-yl-7-(trifluoromethyl)quinazoline-2,4-dione
SMILESCn1c(=O)n(C2CCCN2)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H14F3N3O2/c1-19-10-7-8(14(15,16)17)4-5-9(10)12(21)20(13(19)22)11-3-2-6-18-11/h4-5,7,11,18H,2-3,6H2,1H3
InChIKeyNEYJNJWAUCSPEY-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.60
Rot. Bonds1

About 1-methyl-3-pyrrolidin-2-yl-7-(trifluoromethyl)quinazoline-2,4-dione

1-methyl-3-pyrrolidin-2-yl-7-(trifluoromethyl)quinazoline-2,4-dione (PubChem CID 117262897) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-methyl-3-pyrrolidin-2-yl-7-(trifluoromethyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-pyrrolidin-2-yl-7-(trifluoromethyl)quinazoline-2,4-dione
PubChem CID117262897
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name1-methyl-3-pyrrolidin-2-yl-7-(trifluoromethyl)quinazoline-2,4-dione
SMILESCn1c(=O)n(C2CCCN2)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H14F3N3O2/c1-19-10-7-8(14(15,16)17)4-5-9(10)12(21)20(13(19)22)11-3-2-6-18-11/h4-5,7,11,18H,2-3,6H2,1H3
InChIKeyNEYJNJWAUCSPEY-UHFFFAOYSA-N
XLogP1.60
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-pyrrolidin-2-yl-7-(trifluoromethyl)quinazoline-2,4-dione?
The IUPAC name of 1-methyl-3-pyrrolidin-2-yl-7-(trifluoromethyl)quinazoline-2,4-dione (CID 117262897) is 1-methyl-3-pyrrolidin-2-yl-7-(trifluoromethyl)quinazoline-2,4-dione.
What is the SMILES notation for 1-methyl-3-pyrrolidin-2-yl-7-(trifluoromethyl)quinazoline-2,4-dione?
The canonical SMILES for 1-methyl-3-pyrrolidin-2-yl-7-(trifluoromethyl)quinazoline-2,4-dione is Cn1c(=O)n(C2CCCN2)c(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-methyl-3-pyrrolidin-2-yl-7-(trifluoromethyl)quinazoline-2,4-dione?
The InChIKey is NEYJNJWAUCSPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-19-10-7-8(14(15,16)17)4-5-9(10)12(21)20(13(19)22)11-3-2-6-18-11/h4-5,7,11,18H,2-3,6H2,1H3.
What are the key properties of 1-methyl-3-pyrrolidin-2-yl-7-(trifluoromethyl)quinazoline-2,4-dione?
1-methyl-3-pyrrolidin-2-yl-7-(trifluoromethyl)quinazoline-2,4-dione has a molecular weight of 313.28 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-pyrrolidin-2-yl-7-(trifluoromethyl)quinazoline-2,4-dione is sourced from PubChem (CID 117262897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).