2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one

C24H25FN4O — CID 145460262

IUPAC2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one
SMILESC=C(/C=C(\C=C/C)C1(C)N=C(N)N(C)C(=O)C1c1ccccc1)c1cccnc1F
InChIInChI=1S/C24H25FN4O/c1-5-10-18(15-16(2)19-13-9-14-27-21(19)25)24(3)20(17-11-7-6-8-12-17)22(30)29(4)23(26)28-24/h5-15,20H,2H2,1,3-4H3,(H2,26,28)/b10-5-,18-15+
InChIKeyDAYPPUNEYYJBDD-JJDRHRIQSA-N
MW404.49 g/mol
LogP4.07
Rot. Bonds5

About 2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one

2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one (PubChem CID 145460262) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one
PubChem CID145460262
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC Name2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one
SMILESC=C(/C=C(\C=C/C)C1(C)N=C(N)N(C)C(=O)C1c1ccccc1)c1cccnc1F
InChIInChI=1S/C24H25FN4O/c1-5-10-18(15-16(2)19-13-9-14-27-21(19)25)24(3)20(17-11-7-6-8-12-17)22(30)29(4)23(26)28-24/h5-15,20H,2H2,1,3-4H3,(H2,26,28)/b10-5-,18-15+
InChIKeyDAYPPUNEYYJBDD-JJDRHRIQSA-N
XLogP4.07
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one (CID 145460262) is 2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one is C=C(/C=C(\C=C/C)C1(C)N=C(N)N(C)C(=O)C1c1ccccc1)c1cccnc1F.
What is the InChIKey of 2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one?
The InChIKey is DAYPPUNEYYJBDD-JJDRHRIQSA-N. The full InChI is InChI=1S/C24H25FN4O/c1-5-10-18(15-16(2)19-13-9-14-27-21(19)25)24(3)20(17-11-7-6-8-12-17)22(30)29(4)23(26)28-24/h5-15,20H,2H2,1,3-4H3,(H2,26,28)/b10-5-,18-15+.
What are the key properties of 2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one?
2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one has a molecular weight of 404.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3E,5Z)-2-(2-fluoro-3-pyridinyl)hepta-1,3,5-trien-4-yl]-3,6-dimethyl-5-phenyl-5H-pyrimidin-4-one is sourced from PubChem (CID 145460262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).