6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one

C25H25F2N5O2 — CID 123693096

IUPAC6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N(C)CC3CCCN3)n(C)c(=O)c2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C25H25F2N5O2/c1-28-20-9-7-16(13-18(20)26)23-22(15-8-10-21(34-4)19(27)12-15)24(33)32(3)25(30-23)31(2)14-17-6-5-11-29-17/h7-10,12-13,17,29H,5-6,11,14H2,2-4H3
InChIKeyHSFPIGXYCUPFGX-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.14
Rot. Bonds6

About 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one

6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one (PubChem CID 123693096) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one
PubChem CID123693096
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC Name6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N(C)CC3CCCN3)n(C)c(=O)c2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C25H25F2N5O2/c1-28-20-9-7-16(13-18(20)26)23-22(15-8-10-21(34-4)19(27)12-15)24(33)32(3)25(30-23)31(2)14-17-6-5-11-29-17/h7-10,12-13,17,29H,5-6,11,14H2,2-4H3
InChIKeyHSFPIGXYCUPFGX-UHFFFAOYSA-N
XLogP4.14
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.14
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-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one
CID 123319461
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one
CID 153041521
2-fluoro-4-[5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489743
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
2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one
CID 159575173
4-[5-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118490066
2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123458029
2,5-difluoro-4-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 115208207
4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 123276951
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118490209
2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile
CID 176754512

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one (CID 123693096) is 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N(C)CC3CCCN3)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-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one?
The InChIKey is HSFPIGXYCUPFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-28-20-9-7-16(13-18(20)26)23-22(15-8-10-21(34-4)19(27)12-15)24(33)32(3)25(30-23)31(2)14-17-6-5-11-29-17/h7-10,12-13,17,29H,5-6,11,14H2,2-4H3.
What are the key properties of 6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one?
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one has a molecular weight of 465.50 g/mol, XLogP of 4.14, 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-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one is sourced from PubChem (CID 123693096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).