but-3-enyl 7-ethyl-4-[[4-(3-fluorobut-1-en-2-yl)cyclohex-2-en-1-ylidene]amino]-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate

C36H35FN4O3 — CID 91359628

IUPACbut-3-enyl 7-ethyl-4-[[4-(3-fluorobut-1-en-2-yl)cyclohex-2-en-1-ylidene]amino]-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCCOC(=O)c1c(CC)nc2c(c(/N=C3\C=CC(C(=C)C(C)F)CC3)nc(=O)n2-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C36H35FN4O3/c1-5-7-22-44-35(42)31-29(6-2)39-34-32(30(31)26-14-10-8-11-15-26)33(40-36(43)41(34)28-16-12-9-13-17-28)38-27-20-18-25(19-21-27)23(3)24(4)37/h5,8-18,20,24-25H,1,3,6-7,19,21-22H2,2,4H3/b38-27+
InChIKeyPNMNOXYDSUMQDV-ACPRRRJJSA-N
MW590.70 g/mol
LogP7.70
Rot. Bonds10

About but-3-enyl 7-ethyl-4-[[4-(3-fluorobut-1-en-2-yl)cyclohex-2-en-1-ylidene]amino]-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate

but-3-enyl 7-ethyl-4-[[4-(3-fluorobut-1-en-2-yl)cyclohex-2-en-1-ylidene]amino]-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 91359628) has the molecular formula C36H35FN4O3 and a molecular weight of 590.70 g/mol. Its IUPAC name is but-3-enyl 7-ethyl-4-[[4-(3-fluorobut-1-en-2-yl)cyclohex-2-en-1-ylidene]amino]-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebut-3-enyl 7-ethyl-4-[[4-(3-fluorobut-1-en-2-yl)cyclohex-2-en-1-ylidene]amino]-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID91359628
Molecular FormulaC36H35FN4O3
Molecular Weight590.70 g/mol
Exact Mass590.27
IUPAC Namebut-3-enyl 7-ethyl-4-[[4-(3-fluorobut-1-en-2-yl)cyclohex-2-en-1-ylidene]amino]-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCCOC(=O)c1c(CC)nc2c(c(/N=C3\C=CC(C(=C)C(C)F)CC3)nc(=O)n2-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C36H35FN4O3/c1-5-7-22-44-35(42)31-29(6-2)39-34-32(30(31)26-14-10-8-11-15-26)33(40-36(43)41(34)28-16-12-9-13-17-28)38-27-20-18-25(19-21-27)23(3)24(4)37/h5,8-18,20,24-25H,1,3,6-7,19,21-22H2,2,4H3/b38-27+
InChIKeyPNMNOXYDSUMQDV-ACPRRRJJSA-N
XLogP7.70
TPSA86.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze but-3-enyl 7-ethyl-4-[[4-(3-fluorobut-1-en-2-yl)cyclohex-2-en-1-ylidene]amino]-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-(Benzyl-ethyl-amino)-4-phenyl-quinoline-3-carboxylic acid ethyl ester
CID 15669491
2-(4-Methyl-piperazin-1-yl)-4-phenyl-quinoline-3-carboxylic acid butyl ester
CID 44287002
2-(4-Methyl-piperazin-1-yl)-4-phenyl-quinoline-3-carboxylic acid ethyl ester
CID 44287003
4-Fluorobenzyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 974021
Ethyl 4-(4-methylphenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate
CID 25110782
Ethyl 4-(4-fluorophenyl)-2-morpholin-4-yl-6-phenylpyridine-3-carboxylate
CID 25110783
Ethyl 2-[4-[3-ethoxycarbonyl-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]piperazin-1-yl]-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate
CID 25110784
Ethyl 4-(4-fluorophenyl)-6-phenyl-2-piperidin-1-ylpyridine-3-carboxylate
CID 25110891
Ethyl 4-(4-methylphenyl)-2-morpholin-4-yl-6-phenylpyridine-3-carboxylate
CID 25110892
Ethyl 2-anilino-4-(4-fluorophenyl)-6-phenylpyridine-3-carboxylate
CID 25110893
Ethyl 2-amino-4-(4-methylphenyl)-6-phenylpyridine-3-carboxylate
CID 25111013
Ethyl 2-amino-4-(4-fluorophenyl)-6-phenylpyridine-3-carboxylate
CID 25111014

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 7-ethyl-4-[[4-(3-fluorobut-1-en-2-yl)cyclohex-2-en-1-ylidene]amino]-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of but-3-enyl 7-ethyl-4-[[4-(3-fluorobut-1-en-2-yl)cyclohex-2-en-1-ylidene]amino]-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate (CID 91359628) is but-3-enyl 7-ethyl-4-[[4-(3-fluorobut-1-en-2-yl)cyclohex-2-en-1-ylidene]amino]-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for but-3-enyl 7-ethyl-4-[[4-(3-fluorobut-1-en-2-yl)cyclohex-2-en-1-ylidene]amino]-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for but-3-enyl 7-ethyl-4-[[4-(3-fluorobut-1-en-2-yl)cyclohex-2-en-1-ylidene]amino]-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate is C=CCCOC(=O)c1c(CC)nc2c(c(/N=C3\C=CC(C(=C)C(C)F)CC3)nc(=O)n2-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of but-3-enyl 7-ethyl-4-[[4-(3-fluorobut-1-en-2-yl)cyclohex-2-en-1-ylidene]amino]-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PNMNOXYDSUMQDV-ACPRRRJJSA-N. The full InChI is InChI=1S/C36H35FN4O3/c1-5-7-22-44-35(42)31-29(6-2)39-34-32(30(31)26-14-10-8-11-15-26)33(40-36(43)41(34)28-16-12-9-13-17-28)38-27-20-18-25(19-21-27)23(3)24(4)37/h5,8-18,20,24-25H,1,3,6-7,19,21-22H2,2,4H3/b38-27+.
What are the key properties of but-3-enyl 7-ethyl-4-[[4-(3-fluorobut-1-en-2-yl)cyclohex-2-en-1-ylidene]amino]-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate?
but-3-enyl 7-ethyl-4-[[4-(3-fluorobut-1-en-2-yl)cyclohex-2-en-1-ylidene]amino]-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 590.70 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 7-ethyl-4-[[4-(3-fluorobut-1-en-2-yl)cyclohex-2-en-1-ylidene]amino]-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 91359628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).