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

C23H25F2N5O — CID 126950251

IUPAC2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2Cc2cnc(C3CCC3)nc2)n1CC(F)F
InChIInChI=1S/C23H25F2N5O/c24-20(25)14-30-22(28-18-8-2-1-7-17(18)23(30)31)19-9-4-10-29(19)13-15-11-26-21(27-12-15)16-5-3-6-16/h1-2,7-8,11-12,16,19-20H,3-6,9-10,13-14H2
InChIKeyFCWMIXJROROIAG-UHFFFAOYSA-N
MW425.48 g/mol
LogP4.06
Rot. Bonds6

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

2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one (PubChem CID 126950251) has the molecular formula C23H25F2N5O and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
PubChem CID126950251
Molecular FormulaC23H25F2N5O
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCN2Cc2cnc(C3CCC3)nc2)n1CC(F)F
InChIInChI=1S/C23H25F2N5O/c24-20(25)14-30-22(28-18-8-2-1-7-17(18)23(30)31)19-9-4-10-29(19)13-15-11-26-21(27-12-15)16-5-3-6-16/h1-2,7-8,11-12,16,19-20H,3-6,9-10,13-14H2
InChIKeyFCWMIXJROROIAG-UHFFFAOYSA-N
XLogP4.06
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(2-cyclopropylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950554
2-[1-[(2-cyclopropylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950256
2-[1-[(5-cyclopropyl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950296
3-(2,2-difluoroethyl)-2-[1-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950297
3-(2,2-difluoroethyl)-2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950171
3-(2,2-difluoroethyl)-2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950183
3-(2,2-difluoroethyl)-2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950399
3-(2,2-difluoroethyl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950318
3-(2,2-difluoroethyl)-2-[1-(1,4-dioxepan-6-ylmethyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950337
2-(1-cyclopentylpyrrolidin-2-yl)-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126950162
3-(2,2-difluoroethyl)-2-[1-[2-(4-methylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]quinazolin-4-one
CID 126950322
2-[1-[(2-cyclobutylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950557

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one?
The IUPAC name of 2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one (CID 126950251) is 2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one?
The canonical SMILES for 2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one is O=c1c2ccccc2nc(C2CCCN2Cc2cnc(C3CCC3)nc2)n1CC(F)F.
What is the InChIKey of 2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one?
The InChIKey is FCWMIXJROROIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O/c24-20(25)14-30-22(28-18-8-2-1-7-17(18)23(30)31)19-9-4-10-29(19)13-15-11-26-21(27-12-15)16-5-3-6-16/h1-2,7-8,11-12,16,19-20H,3-6,9-10,13-14H2.
What are the key properties of 2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one?
2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one has a molecular weight of 425.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-(2,2-difluoroethyl)quinazolin-4-one is sourced from PubChem (CID 126950251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).