2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile

C24H23FN4O2 — CID 118491603

IUPAC2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(CC3CCNC3)n(C)c2=O)cc1
InChIInChI=1S/C24H23FN4O2/c1-29-21(11-15-9-10-27-14-15)28-23(17-3-4-18(13-26)20(25)12-17)22(24(29)30)16-5-7-19(31-2)8-6-16/h3-8,12,15,27H,9-11,14H2,1-2H3
InChIKeyZOYAOETXOXXRDP-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.29
Rot. Bonds5

About 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile

2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile (PubChem CID 118491603) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile
PubChem CID118491603
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(CC3CCNC3)n(C)c2=O)cc1
InChIInChI=1S/C24H23FN4O2/c1-29-21(11-15-9-10-27-14-15)28-23(17-3-4-18(13-26)20(25)12-17)22(24(29)30)16-5-7-19(31-2)8-6-16/h3-8,12,15,27H,9-11,14H2,1-2H3
InChIKeyZOYAOETXOXXRDP-UHFFFAOYSA-N
XLogP3.29
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-4-[5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489743
2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile
CID 129130560
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118490209
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[(1-methylazepan-2-yl)methoxy]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489741
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489728
4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118489731
2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
CID 148545837
2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile
CID 129115545
2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile
CID 146940697
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one
CID 153041521
4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 123276951
4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-[4-(methylamino)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483216

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile (CID 118491603) is 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(CC3CCNC3)n(C)c2=O)cc1.
What is the InChIKey of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is ZOYAOETXOXXRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-29-21(11-15-9-10-27-14-15)28-23(17-3-4-18(13-26)20(25)12-17)22(24(29)30)16-5-7-19(31-2)8-6-16/h3-8,12,15,27H,9-11,14H2,1-2H3.
What are the key properties of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile?
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 418.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118491603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).