2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one

C23H24F3N5O — CID 126950557

IUPAC2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2Cc2ccnc(C3CCC3)n2)n1CC(F)(F)F
InChIInChI=1S/C23H24F3N5O/c24-23(25,26)14-31-21(29-18-8-2-1-7-17(18)22(31)32)19-9-4-12-30(19)13-16-10-11-27-20(28-16)15-5-3-6-15/h1-2,7-8,10-11,15,19H,3-6,9,12-14H2
InChIKeyFICMXUIGJCEDMM-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.35
Rot. Bonds5

About 2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one

2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one (PubChem CID 126950557) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
PubChem CID126950557
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2Cc2ccnc(C3CCC3)n2)n1CC(F)(F)F
InChIInChI=1S/C23H24F3N5O/c24-23(25,26)14-31-21(29-18-8-2-1-7-17(18)22(31)32)19-9-4-12-30(19)13-16-10-11-27-20(28-16)15-5-3-6-15/h1-2,7-8,10-11,15,19H,3-6,9,12-14H2
InChIKeyFICMXUIGJCEDMM-UHFFFAOYSA-N
XLogP4.35
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(2-cyclopropylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950256
2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950554
2-[1-[(3-methylpyrazin-2-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950547
2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950467
2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950251
2-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950528
2-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950650
2-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950471
2-[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950468
4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one
CID 126950630
2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950505
2-(1-pyrazolo[1,5-a]pyrazin-4-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950499

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The IUPAC name of 2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one (CID 126950557) is 2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The canonical SMILES for 2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one is O=c1c2ccccc2nc(C2CCCN2Cc2ccnc(C3CCC3)n2)n1CC(F)(F)F.
What is the InChIKey of 2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The InChIKey is FICMXUIGJCEDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c24-23(25,26)14-31-21(29-18-8-2-1-7-17(18)22(31)32)19-9-4-12-30(19)13-16-10-11-27-20(28-16)15-5-3-6-15/h1-2,7-8,10-11,15,19H,3-6,9,12-14H2.
What are the key properties of 2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one has a molecular weight of 443.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one is sourced from PubChem (CID 126950557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).