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

C30H37FN6O3 — CID 143056880

IUPACethyl (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
SMILESC=CN(C)C/C=C(\C)OC(/C=C\C(=C/C)NC/N=c1/ncc(C(=O)OCC)c(-c2ccccc2F)n1N=C)=C/C
InChIInChI=1S/C30H37FN6O3/c1-8-23(16-17-24(9-2)40-22(5)18-19-36(7)10-3)34-21-35-30-33-20-26(29(38)39-11-4)28(37(30)32-6)25-14-12-13-15-27(25)31/h8-10,12-18,20,34H,3,6,11,19,21H2,1-2,4-5,7H3/b17-16-,22-18+,23-8+,24-9+,35-30-
InChIKeyCOWSZMNWPHVGHP-OUDMDYHMSA-N
MW548.66 g/mol
LogP5.14
Rot. Bonds14

About 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

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 (PubChem CID 143056880) has the molecular formula C30H37FN6O3 and a molecular weight of 548.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID143056880
Molecular FormulaC30H37FN6O3
Molecular Weight548.66 g/mol
Exact Mass548.29
IUPAC Nameethyl (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
SMILESC=CN(C)C/C=C(\C)OC(/C=C\C(=C/C)NC/N=c1/ncc(C(=O)OCC)c(-c2ccccc2F)n1N=C)=C/C
InChIInChI=1S/C30H37FN6O3/c1-8-23(16-17-24(9-2)40-22(5)18-19-36(7)10-3)34-21-35-30-33-20-26(29(38)39-11-4)28(37(30)32-6)25-14-12-13-15-27(25)31/h8-10,12-18,20,34H,3,6,11,19,21H2,1-2,4-5,7H3/b17-16-,22-18+,23-8+,24-9+,35-30-
InChIKeyCOWSZMNWPHVGHP-OUDMDYHMSA-N
XLogP5.14
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CN(C)C/C=C(\C)OC(/C=C\C(=C/C)NC/N=c1/ncc(C(=O)OCC)c(-c2ccccc2F)n1N=C)=C/C.
What is the InChIKey of 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?
The InChIKey is COWSZMNWPHVGHP-OUDMDYHMSA-N. The full InChI is InChI=1S/C30H37FN6O3/c1-8-23(16-17-24(9-2)40-22(5)18-19-36(7)10-3)34-21-35-30-33-20-26(29(38)39-11-4)28(37(30)32-6)25-14-12-13-15-27(25)31/h8-10,12-18,20,34H,3,6,11,19,21H2,1-2,4-5,7H3/b17-16-,22-18+,23-8+,24-9+,35-30-.
What are the key properties of 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?
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 has a molecular weight of 548.66 g/mol, XLogP of 5.14, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143056880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).