1-[(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one

C24H25ClFN5O2 — CID 134290735

IUPAC1-[(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one
SMILESC=C/C=C(\C=C(\Cl)CF)Cn1cc(OC)c(=O)nc1Nc1cc(-c2ccnn2C)ccc1C
InChIInChI=1S/C24H25ClFN5O2/c1-5-6-17(11-19(25)13-26)14-31-15-22(33-4)23(32)29-24(31)28-20-12-18(8-7-16(20)2)21-9-10-27-30(21)3/h5-12,15H,1,13-14H2,2-4H3,(H,28,29,32)/b17-6+,19-11+
InChIKeyYVOCQBCNNDEYSG-FZRBZSACSA-N
MW469.95 g/mol
LogP4.91
Rot. Bonds9

About 1-[(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one

1-[(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one (PubChem CID 134290735) has the molecular formula C24H25ClFN5O2 and a molecular weight of 469.95 g/mol. Its IUPAC name is 1-[(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one
PubChem CID134290735
Molecular FormulaC24H25ClFN5O2
Molecular Weight469.95 g/mol
Exact Mass469.17
IUPAC Name1-[(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one
SMILESC=C/C=C(\C=C(\Cl)CF)Cn1cc(OC)c(=O)nc1Nc1cc(-c2ccnn2C)ccc1C
InChIInChI=1S/C24H25ClFN5O2/c1-5-6-17(11-19(25)13-26)14-31-15-22(33-4)23(32)29-24(31)28-20-12-18(8-7-16(20)2)21-9-10-27-30(21)3/h5-12,15H,1,13-14H2,2-4H3,(H,28,29,32)/b17-6+,19-11+
InChIKeyYVOCQBCNNDEYSG-FZRBZSACSA-N
XLogP4.91
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one with MolForge

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Related Compounds

1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one
CID 134290854
1-[(3-Chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one
CID 134291117
1-[(3,4-Difluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one
CID 134291331
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one
CID 134469066
1-Benzyl-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one
CID 134290884
(E)-3-[(3,5-difluorophenyl)methyl-[[2-ethyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide
CID 145173909
(E)-3-[(3,4-difluorophenyl)methyl-[[2-methyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide
CID 145174241
2-[6-[[(E)-2-chloro-1-[[(methylideneamino)-pyrazol-1-ylmethylidene]amino]prop-1-enyl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 174026388
4-[4-(3-aminophenyl)pyrazol-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136979956
4-[4-(2-aminophenyl)pyrazol-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136979964

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one?
The IUPAC name of 1-[(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one (CID 134290735) is 1-[(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one.
What is the SMILES notation for 1-[(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one?
The canonical SMILES for 1-[(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one is C=C/C=C(\C=C(\Cl)CF)Cn1cc(OC)c(=O)nc1Nc1cc(-c2ccnn2C)ccc1C.
What is the InChIKey of 1-[(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one?
The InChIKey is YVOCQBCNNDEYSG-FZRBZSACSA-N. The full InChI is InChI=1S/C24H25ClFN5O2/c1-5-6-17(11-19(25)13-26)14-31-15-22(33-4)23(32)29-24(31)28-20-12-18(8-7-16(20)2)21-9-10-27-30(21)3/h5-12,15H,1,13-14H2,2-4H3,(H,28,29,32)/b17-6+,19-11+.
What are the key properties of 1-[(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one?
1-[(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one has a molecular weight of 469.95 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[(E)-2-chloro-3-fluoroprop-1-enyl]penta-2,4-dienyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one is sourced from PubChem (CID 134290735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).