2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine

C25H27FN4 — CID 142238721

IUPAC2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine
SMILESC=C(c1ccc(F)cc1C)C1CCCN(C2=NC(c3ccncc3)=CC(=C)N2C)C1
InChIInChI=1S/C25H27FN4/c1-17-14-22(26)7-8-23(17)19(3)21-6-5-13-30(16-21)25-28-24(15-18(2)29(25)4)20-9-11-27-12-10-20/h7-12,14-15,21H,2-3,5-6,13,16H2,1,4H3
InChIKeyYWEXOSSBXFQGGK-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.11
Rot. Bonds3

About 2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine

2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine (PubChem CID 142238721) has the molecular formula C25H27FN4 and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine
PubChem CID142238721
Molecular FormulaC25H27FN4
Molecular Weight402.52 g/mol
Exact Mass402.22
IUPAC Name2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine
SMILESC=C(c1ccc(F)cc1C)C1CCCN(C2=NC(c3ccncc3)=CC(=C)N2C)C1
InChIInChI=1S/C25H27FN4/c1-17-14-22(26)7-8-23(17)19(3)21-6-5-13-30(16-21)25-28-24(15-18(2)29(25)4)20-9-11-27-12-10-20/h7-12,14-15,21H,2-3,5-6,13,16H2,1,4H3
InChIKeyYWEXOSSBXFQGGK-UHFFFAOYSA-N
XLogP5.11
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[1-(2-ethyl-5-fluorophenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine
CID 142238544
1-methyl-6-methylidene-2-[3-[1-(4-phenylphenyl)ethenyl]piperidin-1-yl]-4-pyridin-4-ylpyrimidine
CID 142238726
[1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-3-yl]-(1,3,4,7-tetrahydrocyclohepta[c]pyridin-2-yl)methanone
CID 142238752
2-[1-[1-(1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidin-2-yl)piperidin-3-yl]ethenyl]-3,4-dihydro-1H-isoquinoline
CID 142224109
1-methyl-6-methylidene-2-[3-(2-pyridin-4-ylphenyl)piperidin-1-yl]-4-pyrimidin-4-ylpyrimidine
CID 142224056
3,4-dihydro-2H-quinolin-1-yl-[1-(1-methyl-6-methylidene-4-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 142238753
3-chloro-N-[1-[1-[4-[(3Z)-4-(ethylideneamino)buta-1,3-dien-2-yl]-1-methyl-6-methylidenepyrimidin-2-yl]piperidin-3-yl]ethenyl]aniline
CID 142238681
2-[(3R)-3-(2-ethyl-6-methoxyphenyl)piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine
CID 142224060
2-[3-[2-ethyl-5-(6-ethyl-2-pyridinyl)phenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyrimidin-4-ylpyrimidine
CID 142224010
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240
1-(4-fluoro-2-methylbenzoyl)-N-methylpiperidine-3-carboxamide
CID 103820449
1-(4-fluoro-2-methylphenyl)piperidin-3-amine
CID 54594111

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine?
The IUPAC name of 2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine (CID 142238721) is 2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine.
What is the SMILES notation for 2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine?
The canonical SMILES for 2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine is C=C(c1ccc(F)cc1C)C1CCCN(C2=NC(c3ccncc3)=CC(=C)N2C)C1.
What is the InChIKey of 2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine?
The InChIKey is YWEXOSSBXFQGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4/c1-17-14-22(26)7-8-23(17)19(3)21-6-5-13-30(16-21)25-28-24(15-18(2)29(25)4)20-9-11-27-12-10-20/h7-12,14-15,21H,2-3,5-6,13,16H2,1,4H3.
What are the key properties of 2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine?
2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine has a molecular weight of 402.52 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine is sourced from PubChem (CID 142238721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).