2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one

C26H28FN5O2 — CID 153420479

IUPAC2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n(C)c(=O)c2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C26H28FN5O2/c1-28-22-11-8-18(16-21(22)27)24-23(17-6-9-20(34-5)10-7-17)25(33)31(4)26(29-24)32-14-12-19(13-15-32)30(2)3/h6-11,16,19H,12-15H2,2-5H3
InChIKeyKOBHZUONOKKOTD-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.34
Rot. Bonds5

About 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one

2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one (PubChem CID 153420479) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
PubChem CID153420479
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n(C)c(=O)c2-c2ccc(OC)cc2)cc1F
InChIInChI=1S/C26H28FN5O2/c1-28-22-11-8-18(16-21(22)27)24-23(17-6-9-20(34-5)10-7-17)25(33)31(4)26(29-24)32-14-12-19(13-15-32)30(2)3/h6-11,16,19H,12-15H2,2-5H3
InChIKeyKOBHZUONOKKOTD-UHFFFAOYSA-N
XLogP4.34
TPSA54.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one
CID 123837644
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-5-(1H-indazol-5-yl)-3-methylpyrimidin-4-one
CID 123149956
4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483109
2-(4-aminopiperidin-1-yl)-3-ethyl-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]pyrimidin-4-one
CID 123509744
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-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 123518289
2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-isocyanophenyl)-3-methyl-5-(3-methylbut-1-ynyl)pyrimidin-4-one
CID 123710149
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one
CID 123693096
2-(4-aminocyclohexyl)-6-(3-fluoro-4-isocyanophenyl)-5-[4-(methoxymethyl)phenyl]-3-methylpyrimidin-4-one
CID 123458029
4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118490155
2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile
CID 146940697
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
CID 118490179

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one (CID 153420479) is 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n(C)c(=O)c2-c2ccc(OC)cc2)cc1F.
What is the InChIKey of 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
The InChIKey is KOBHZUONOKKOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-28-22-11-8-18(16-21(22)27)24-23(17-6-9-20(34-5)10-7-17)25(33)31(4)26(29-24)32-14-12-19(13-15-32)30(2)3/h6-11,16,19H,12-15H2,2-5H3.
What are the key properties of 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one?
2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one has a molecular weight of 461.54 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 153420479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).