3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-6-methylpyrimidin-4-one

C26H26FN3O2 — CID 76528889

IUPAC3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC2CCN(C(=O)C3CC3)C2)c(-c2ccc(-c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C26H26FN3O2/c1-17-14-24(31)30(16-18-12-13-29(15-18)26(32)22-6-7-22)25(28-17)21-4-2-19(3-5-21)20-8-10-23(27)11-9-20/h2-5,8-11,14,18,22H,6-7,12-13,15-16H2,1H3
InChIKeyMEVNJZYPHFEZAR-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.28
Rot. Bonds5

About 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-6-methylpyrimidin-4-one

3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-6-methylpyrimidin-4-one (PubChem CID 76528889) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-6-methylpyrimidin-4-one
PubChem CID76528889
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC2CCN(C(=O)C3CC3)C2)c(-c2ccc(-c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C26H26FN3O2/c1-17-14-24(31)30(16-18-12-13-29(15-18)26(32)22-6-7-22)25(28-17)21-4-2-19(3-5-21)20-8-10-23(27)11-9-20/h2-5,8-11,14,18,22H,6-7,12-13,15-16H2,1H3
InChIKeyMEVNJZYPHFEZAR-UHFFFAOYSA-N
XLogP4.28
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-6-methylpyrimidin-4-one (CID 76528889) is 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CC2CCN(C(=O)C3CC3)C2)c(-c2ccc(-c3ccc(F)cc3)cc2)n1.
What is the InChIKey of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-6-methylpyrimidin-4-one?
The InChIKey is MEVNJZYPHFEZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-17-14-24(31)30(16-18-12-13-29(15-18)26(32)22-6-7-22)25(28-17)21-4-2-19(3-5-21)20-8-10-23(27)11-9-20/h2-5,8-11,14,18,22H,6-7,12-13,15-16H2,1H3.
What are the key properties of 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-6-methylpyrimidin-4-one?
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-6-methylpyrimidin-4-one has a molecular weight of 431.51 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-fluorophenyl)phenyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 76528889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).