2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one

C22H22F3N5O — CID 126950554

IUPAC2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2Cc2cnc(C3CC3)nc2)n1CC(F)(F)F
InChIInChI=1S/C22H22F3N5O/c23-22(24,25)13-30-20(28-17-5-2-1-4-16(17)21(30)31)18-6-3-9-29(18)12-14-10-26-19(27-11-14)15-7-8-15/h1-2,4-5,10-11,15,18H,3,6-9,12-13H2
InChIKeyVOODLOGNBRSWOX-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.96
Rot. Bonds5

About 2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one

2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one (PubChem CID 126950554) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
PubChem CID126950554
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2Cc2cnc(C3CC3)nc2)n1CC(F)(F)F
InChIInChI=1S/C22H22F3N5O/c23-22(24,25)13-30-20(28-17-5-2-1-4-16(17)21(30)31)18-6-3-9-29(18)12-14-10-26-19(27-11-14)15-7-8-15/h1-2,4-5,10-11,15,18H,3,6-9,12-13H2
InChIKeyVOODLOGNBRSWOX-UHFFFAOYSA-N
XLogP3.96
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950251
2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950557
2-[1-[(3-methylpyrazin-2-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950547
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
3-methyl-2-[1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126949452
2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950467
2-[1-(6-cyclopropylpyridazin-3-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950505
2-[1-[(2-cyclopropylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950256
4-[2-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidin-1-yl]ethyl]morpholin-3-one
CID 126950630
2-[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950468
2-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950650
3-(2-methoxyethyl)-2-[1-[(1-methyl-2-oxopyrimidin-5-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126951271

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The IUPAC name of 2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one (CID 126950554) is 2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The canonical SMILES for 2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one is O=c1c2ccccc2nc(C2CCCN2Cc2cnc(C3CC3)nc2)n1CC(F)(F)F.
What is the InChIKey of 2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The InChIKey is VOODLOGNBRSWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c23-22(24,25)13-30-20(28-17-5-2-1-4-16(17)21(30)31)18-6-3-9-29(18)12-14-10-26-19(27-11-14)15-7-8-15/h1-2,4-5,10-11,15,18H,3,6-9,12-13H2.
What are the key properties of 2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one has a molecular weight of 429.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one is sourced from PubChem (CID 126950554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).