ethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate

C29H33FN6O3 — CID 143056875

IUPACethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate
SMILESC=Nn1c(-c2ccccc2F)c(C(=O)OCC)cn/c1=N/CNCC(C)/C=C\C(=C/CC)Oc1ccncc1
InChIInChI=1S/C29H33FN6O3/c1-5-9-22(39-23-14-16-32-17-15-23)13-12-21(3)18-33-20-35-29-34-19-25(28(37)38-6-2)27(36(29)31-4)24-10-7-8-11-26(24)30/h7-17,19,21,33H,4-6,18,20H2,1-3H3/b13-12-,22-9+,35-29-
InChIKeyZYSJEBPBCPGYOO-VCSHLCMFSA-N
MW532.62 g/mol
LogP4.74
Rot. Bonds13

About ethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate

ethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate (PubChem CID 143056875) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is ethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate
PubChem CID143056875
Molecular FormulaC29H33FN6O3
Molecular Weight532.62 g/mol
Exact Mass532.26
IUPAC Nameethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate
SMILESC=Nn1c(-c2ccccc2F)c(C(=O)OCC)cn/c1=N/CNCC(C)/C=C\C(=C/CC)Oc1ccncc1
InChIInChI=1S/C29H33FN6O3/c1-5-9-22(39-23-14-16-32-17-15-23)13-12-21(3)18-33-20-35-29-34-19-25(28(37)38-6-2)27(36(29)31-4)24-10-7-8-11-26(24)30/h7-17,19,21,33H,4-6,18,20H2,1-3H3/b13-12-,22-9+,35-29-
InChIKeyZYSJEBPBCPGYOO-VCSHLCMFSA-N
XLogP4.74
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (2Z)-2-[[[(2E,4Z,6E)-6-[(E)-4-[ethenyl(methyl)amino]but-2-en-2-yl]oxyocta-2,4,6-trien-3-yl]amino]methylimino]-6-(2-fluorophenyl)-1-(methylideneamino)pyrimidine-5-carboxylate
CID 143056880
ethyl 7-(2-fluorophenyl)-2-(3-pyridin-4-yloxyanilino)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 59515617
ethyl 3-propan-2-ylpyridine-4-carboxylate
CID 131699762
ethyl 5-(2-fluorophenyl)-1H-imidazole-2-carboxylate
CID 116883535
ethyl 2-(2,2-difluoroethylamino)pyridine-3-carboxylate
CID 115407605
ethyl 7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 12766264
ethyl 2-[(2-fluorophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylate
CID 102972384
4-amino-2-(2-fluorophenyl)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 83567180
ethyl 2-(2-fluorobenzoyl)oxybenzoate
CID 23011835
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 1-propan-2-yl-5-pyridin-4-ylpyrazole-3-carboxylate
CID 137422329
ethyl 3,5-difluoro-2-pyridin-2-ylbenzoate
CID 56590056

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate (CID 143056875) is ethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate is C=Nn1c(-c2ccccc2F)c(C(=O)OCC)cn/c1=N/CNCC(C)/C=C\C(=C/CC)Oc1ccncc1.
What is the InChIKey of ethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate?
The InChIKey is ZYSJEBPBCPGYOO-VCSHLCMFSA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-5-9-22(39-23-14-16-32-17-15-23)13-12-21(3)18-33-20-35-29-34-19-25(28(37)38-6-2)27(36(29)31-4)24-10-7-8-11-26(24)30/h7-17,19,21,33H,4-6,18,20H2,1-3H3/b13-12-,22-9+,35-29-.
What are the key properties of ethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate?
ethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 4.74, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-6-(2-fluorophenyl)-1-(methylideneamino)-2-[[[(3Z,5E)-2-methyl-5-pyridin-4-yloxyocta-3,5-dienyl]amino]methylimino]pyrimidine-5-carboxylate is sourced from PubChem (CID 143056875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).