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

C25H27FN6O2 — CID 123491572

IUPAC2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(6-methoxy-3-pyridinyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n(C)c(=O)c2-c2ccc(OC)nc2)cc1F
InChIInChI=1S/C25H27FN6O2/c1-27-20-8-6-16(14-19(20)26)23-22(17-7-9-21(34-5)28-15-17)24(33)31(4)25(29-23)32-12-10-18(11-13-32)30(2)3/h6-9,14-15,18H,10-13H2,2-5H3
InChIKeyPXMUULBWRGFQDH-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.74
Rot. Bonds5

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

2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(6-methoxy-3-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 123491572) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(6-methoxy-3-pyridinyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(6-methoxy-3-pyridinyl)-3-methylpyrimidin-4-one
PubChem CID123491572
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC Name2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(6-methoxy-3-pyridinyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n(C)c(=O)c2-c2ccc(OC)nc2)cc1F
InChIInChI=1S/C25H27FN6O2/c1-27-20-8-6-16(14-19(20)26)23-22(17-7-9-21(34-5)28-15-17)24(33)31(4)25(29-23)32-12-10-18(11-13-32)30(2)3/h6-9,14-15,18H,10-13H2,2-5H3
InChIKeyPXMUULBWRGFQDH-UHFFFAOYSA-N
XLogP3.74
TPSA67.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Mppf F-18
CID 449646
4-Fluoro-N-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-N-2-pyridinylbenzamide
CID 6603915
2-[3-(4-Fluoro-2-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;hydrochloride
CID 137642944
2-Amino-8-isopropyl-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8h)-one
CID 52949940
2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(3-methoxy-4-pyridinyl)-3-methylpyrimidin-4-one
CID 57877807
1-(2,6-Difluoro-benzyl)-5-(4-methoxy-phenyl)-6-methyl-3-{2-[methyl-(2-pyridin-2-yl-ethyl)-amino]-ethyl}-1H-pyrimidine-2,4-dione
CID 10940289
2-[3-(4-Fluoro-2-methoxyphenyl)-4-methylpiperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;hydrochloride
CID 137647193
2-[4-Acetyl-3-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 11328055
2-Amino-8-(2-fluoro-2-methylpropyl)-6-(6-methoxy-3-pyridinyl)-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 59258865
2-Amino-6-(6-methoxy-3-pyridinyl)-4-methyl-8-(4-oxocyclohexyl)pyrido[2,3-d]pyrimidin-7-one
CID 59258937
US9573930, Example 93
CID 118483079
US10023543, Example 8
CID 118483108

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(6-methoxy-3-pyridinyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(6-methoxy-3-pyridinyl)-3-methylpyrimidin-4-one (CID 123491572) is 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(6-methoxy-3-pyridinyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(6-methoxy-3-pyridinyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(6-methoxy-3-pyridinyl)-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n(C)c(=O)c2-c2ccc(OC)nc2)cc1F.
What is the InChIKey of 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(6-methoxy-3-pyridinyl)-3-methylpyrimidin-4-one?
The InChIKey is PXMUULBWRGFQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-27-20-8-6-16(14-19(20)26)23-22(17-7-9-21(34-5)28-15-17)24(33)31(4)25(29-23)32-12-10-18(11-13-32)30(2)3/h6-9,14-15,18H,10-13H2,2-5H3.
What are the key properties of 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(6-methoxy-3-pyridinyl)-3-methylpyrimidin-4-one?
2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(6-methoxy-3-pyridinyl)-3-methylpyrimidin-4-one has a molecular weight of 462.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(6-methoxy-3-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 123491572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).