6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one

C25H24F2N4O2 — CID 153041521

IUPAC6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(CCC3CCNC3)n(C)c(=O)c2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C25H24F2N4O2/c1-28-20-7-5-17(13-18(20)26)24-23(16-6-8-21(33-3)19(27)12-16)25(32)31(2)22(30-24)9-4-15-10-11-29-14-15/h5-8,12-13,15,29H,4,9-11,14H2,2-3H3
InChIKeyVFTZRTORRUYDPW-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.49
Rot. Bonds6

About 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one

6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one (PubChem CID 153041521) has the molecular formula C25H24F2N4O2 and a molecular weight of 450.49 g/mol. Its IUPAC name is 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one
PubChem CID153041521
Molecular FormulaC25H24F2N4O2
Molecular Weight450.49 g/mol
Exact Mass450.19
IUPAC Name6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(CCC3CCNC3)n(C)c(=O)c2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C25H24F2N4O2/c1-28-20-7-5-17(13-18(20)26)24-23(16-6-8-21(33-3)19(27)12-16)25(32)31(2)22(30-24)9-4-15-10-11-29-14-15/h5-8,12-13,15,29H,4,9-11,14H2,2-3H3
InChIKeyVFTZRTORRUYDPW-UHFFFAOYSA-N
XLogP4.49
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
CID 148545837
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one
CID 123319461
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one
CID 123693096
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-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile
CID 118491603
2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one
CID 159575173
2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
CID 153420479
2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123458029
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
CID 118490179
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one
CID 123149956
4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118490066
4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 123276951

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one (CID 153041521) is 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(CCC3CCNC3)n(C)c(=O)c2-c2ccc(OC)c(F)c2)cc1F.
What is the InChIKey of 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one?
The InChIKey is VFTZRTORRUYDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2/c1-28-20-7-5-17(13-18(20)26)24-23(16-6-8-21(33-3)19(27)12-16)25(32)31(2)22(30-24)9-4-15-10-11-29-14-15/h5-8,12-13,15,29H,4,9-11,14H2,2-3H3.
What are the key properties of 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one?
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one has a molecular weight of 450.49 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one is sourced from PubChem (CID 153041521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).