(6S)-6-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-methyl-N-[2-methyl-5-(1-methyl-6-oxopyridazin-3-yl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide

C25H26FN5O3 — CID 163776854

IUPAC(6S)-6-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-methyl-N-[2-methyl-5-(1-methyl-6-oxopyridazin-3-yl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide
SMILESC=C(/C=C\C(F)=C/C)[C@@H]1NC(=O)N(C)C=C1C(=O)Nc1cc(-c2ccc(=O)n(C)n2)ccc1C
InChIInChI=1S/C25H26FN5O3/c1-6-18(26)10-8-16(3)23-19(14-30(4)25(34)28-23)24(33)27-21-13-17(9-7-15(21)2)20-11-12-22(32)31(5)29-20/h6-14,23H,3H2,1-2,4-5H3,(H,27,33)(H,28,34)/b10-8-,18-6+/t23-/m0/s1
InChIKeyMLFLJKOPGJDQLU-YITZKJLTSA-N
MW463.51 g/mol
LogP3.59
Rot. Bonds6

About (6S)-6-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-methyl-N-[2-methyl-5-(1-methyl-6-oxopyridazin-3-yl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide

(6S)-6-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-methyl-N-[2-methyl-5-(1-methyl-6-oxopyridazin-3-yl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 163776854) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is (6S)-6-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-methyl-N-[2-methyl-5-(1-methyl-6-oxopyridazin-3-yl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(6S)-6-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-methyl-N-[2-methyl-5-(1-methyl-6-oxopyridazin-3-yl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide
PubChem CID163776854
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name(6S)-6-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-methyl-N-[2-methyl-5-(1-methyl-6-oxopyridazin-3-yl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide
SMILESC=C(/C=C\C(F)=C/C)[C@@H]1NC(=O)N(C)C=C1C(=O)Nc1cc(-c2ccc(=O)n(C)n2)ccc1C
InChIInChI=1S/C25H26FN5O3/c1-6-18(26)10-8-16(3)23-19(14-30(4)25(34)28-23)24(33)27-21-13-17(9-7-15(21)2)20-11-12-22(32)31(5)29-20/h6-14,23H,3H2,1-2,4-5H3,(H,27,33)(H,28,34)/b10-8-,18-6+/t23-/m0/s1
InChIKeyMLFLJKOPGJDQLU-YITZKJLTSA-N
XLogP3.59
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-methyl-N-[2-methyl-5-(1-methyl-6-oxopyridazin-3-yl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of (6S)-6-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-methyl-N-[2-methyl-5-(1-methyl-6-oxopyridazin-3-yl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide (CID 163776854) is (6S)-6-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-methyl-N-[2-methyl-5-(1-methyl-6-oxopyridazin-3-yl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (6S)-6-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-methyl-N-[2-methyl-5-(1-methyl-6-oxopyridazin-3-yl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (6S)-6-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-methyl-N-[2-methyl-5-(1-methyl-6-oxopyridazin-3-yl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide is C=C(/C=C\C(F)=C/C)[C@@H]1NC(=O)N(C)C=C1C(=O)Nc1cc(-c2ccc(=O)n(C)n2)ccc1C.
What is the InChIKey of (6S)-6-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-methyl-N-[2-methyl-5-(1-methyl-6-oxopyridazin-3-yl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is MLFLJKOPGJDQLU-YITZKJLTSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-6-18(26)10-8-16(3)23-19(14-30(4)25(34)28-23)24(33)27-21-13-17(9-7-15(21)2)20-11-12-22(32)31(5)29-20/h6-14,23H,3H2,1-2,4-5H3,(H,27,33)(H,28,34)/b10-8-,18-6+/t23-/m0/s1.
What are the key properties of (6S)-6-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-methyl-N-[2-methyl-5-(1-methyl-6-oxopyridazin-3-yl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide?
(6S)-6-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-methyl-N-[2-methyl-5-(1-methyl-6-oxopyridazin-3-yl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 463.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3-methyl-N-[2-methyl-5-(1-methyl-6-oxopyridazin-3-yl)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 163776854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).