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

C24H22F2N4O3 — CID 123319461

IUPAC6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(OCC3CCCN3)n(C)c(=O)c2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C24H22F2N4O3/c1-27-19-8-6-15(12-17(19)25)22-21(14-7-9-20(32-3)18(26)11-14)23(31)30(2)24(29-22)33-13-16-5-4-10-28-16/h6-9,11-12,16,28H,4-5,10,13H2,2-3H3
InChIKeyMOTGCDHUHFLCJT-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.08
Rot. Bonds6

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

6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one (PubChem CID 123319461) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one
PubChem CID123319461
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(OCC3CCCN3)n(C)c(=O)c2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C24H22F2N4O3/c1-27-19-8-6-15(12-17(19)25)22-21(14-7-9-20(32-3)18(26)11-14)23(31)30(2)24(29-22)33-13-16-5-4-10-28-16/h6-9,11-12,16,28H,4-5,10,13H2,2-3H3
InChIKeyMOTGCDHUHFLCJT-UHFFFAOYSA-N
XLogP4.08
TPSA69.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one
CID 123693096
2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one
CID 159575173
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one
CID 153041521
2-[2-(azepan-4-yl)ethyl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
CID 148545837
2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
CID 153420479
4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 123276951
2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile
CID 176754512
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
CID 118490179
2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123458029
2-fluoro-4-[5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489743
3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine
CID 171743869
(2R)-2-[(5-fluoro-2-methoxyphenoxy)methyl]pyrrolidine
CID 67315733

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one (CID 123319461) is 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(OCC3CCCN3)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-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one?
The InChIKey is MOTGCDHUHFLCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c1-27-19-8-6-15(12-17(19)25)22-21(14-7-9-20(32-3)18(26)11-14)23(31)30(2)24(29-22)33-13-16-5-4-10-28-16/h6-9,11-12,16,28H,4-5,10,13H2,2-3H3.
What are the key properties of 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one?
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one has a molecular weight of 452.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one is sourced from PubChem (CID 123319461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).