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

C25H30ClN5 — CID 142238681

IUPAC3-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
SMILESC=C(/C=C\N=C\C)C1=CC(=C)N(C)C(N2CCCC(C(=C)Nc3cccc(Cl)c3)C2)=N1
InChIInChI=1S/C25H30ClN5/c1-6-27-13-12-18(2)24-15-19(3)30(5)25(29-24)31-14-8-9-21(17-31)20(4)28-23-11-7-10-22(26)16-23/h6-7,10-13,15-16,21,28H,2-4,8-9,14,17H2,1,5H3/b13-12-,27-6+
InChIKeyVWMLUDZUIUKRMY-RAWXAZDFSA-N
MW436.00 g/mol
LogP5.84
Rot. Bonds6

About 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

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 (PubChem CID 142238681) has the molecular formula C25H30ClN5 and a molecular weight of 436.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID142238681
Molecular FormulaC25H30ClN5
Molecular Weight436.00 g/mol
Exact Mass435.22
IUPAC Name3-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
SMILESC=C(/C=C\N=C\C)C1=CC(=C)N(C)C(N2CCCC(C(=C)Nc3cccc(Cl)c3)C2)=N1
InChIInChI=1S/C25H30ClN5/c1-6-27-13-12-18(2)24-15-19(3)30(5)25(29-24)31-14-8-9-21(17-31)20(4)28-23-11-7-10-22(26)16-23/h6-7,10-13,15-16,21,28H,2-4,8-9,14,17H2,1,5H3/b13-12-,27-6+
InChIKeyVWMLUDZUIUKRMY-RAWXAZDFSA-N
XLogP5.84
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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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
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1-methyl-6-methylidene-2-[3-[1-(4-phenylphenyl)ethenyl]piperidin-1-yl]-4-pyridin-4-ylpyrimidine
CID 142238726
2-[3-[1-(4-fluoro-2-methylphenyl)ethenyl]piperidin-1-yl]-1-methyl-6-methylidene-4-pyridin-4-ylpyrimidine
CID 142238721
(3R)-N-(3-chlorophenyl)-1-methylpiperidine-3-carboxamide
CID 96590610
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
(3S)-N-(3-chlorophenyl)-1-quinoxalin-2-ylpiperidine-3-carboxamide
CID 92726481
methyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 79039547
(3S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(3-chlorophenyl)piperidine-3-carboxamide
CID 58504671
N-(3-chlorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53107163
(3S)-N-(3-chlorophenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 94857593
N-(3-chlorophenyl)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 50806788
(3S)-N-(3-chlorophenyl)-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-3-carboxamide
CID 93065194

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C\N=C\C)C1=CC(=C)N(C)C(N2CCCC(C(=C)Nc3cccc(Cl)c3)C2)=N1.
What is the InChIKey of 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?
The InChIKey is VWMLUDZUIUKRMY-RAWXAZDFSA-N. The full InChI is InChI=1S/C25H30ClN5/c1-6-27-13-12-18(2)24-15-19(3)30(5)25(29-24)31-14-8-9-21(17-31)20(4)28-23-11-7-10-22(26)16-23/h6-7,10-13,15-16,21,28H,2-4,8-9,14,17H2,1,5H3/b13-12-,27-6+.
What are the key properties of 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?
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 has a molecular weight of 436.00 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142238681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).