2-[(1Z)-3-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylbuta-1,3-dienyl]-4-methyl-1H-pyrimidin-6-one

C26H26F2N4O2 — CID 168998867

IUPAC2-[(1Z)-3-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylbuta-1,3-dienyl]-4-methyl-1H-pyrimidin-6-one
SMILESC=C(/C(C)=C\c1nc(C)cc(=O)[nH]1)N1CCc2ncc(-c3ccccc3OC(C)(F)F)cc2C1
InChIInChI=1S/C26H26F2N4O2/c1-16(11-24-30-17(2)12-25(33)31-24)18(3)32-10-9-22-20(15-32)13-19(14-29-22)21-7-5-6-8-23(21)34-26(4,27)28/h5-8,11-14H,3,9-10,15H2,1-2,4H3,(H,30,31,33)/b16-11-
InChIKeyOTTVIGDVTNFLJO-WJDWOHSUSA-N
MW464.52 g/mol
LogP5.11
Rot. Bonds6

About 2-[(1Z)-3-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylbuta-1,3-dienyl]-4-methyl-1H-pyrimidin-6-one

2-[(1Z)-3-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylbuta-1,3-dienyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 168998867) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[(1Z)-3-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylbuta-1,3-dienyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(1Z)-3-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylbuta-1,3-dienyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID168998867
Molecular FormulaC26H26F2N4O2
Molecular Weight464.52 g/mol
Exact Mass464.20
IUPAC Name2-[(1Z)-3-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylbuta-1,3-dienyl]-4-methyl-1H-pyrimidin-6-one
SMILESC=C(/C(C)=C\c1nc(C)cc(=O)[nH]1)N1CCc2ncc(-c3ccccc3OC(C)(F)F)cc2C1
InChIInChI=1S/C26H26F2N4O2/c1-16(11-24-30-17(2)12-25(33)31-24)18(3)32-10-9-22-20(15-32)13-19(14-29-22)21-7-5-6-8-23(21)34-26(4,27)28/h5-8,11-14H,3,9-10,15H2,1-2,4H3,(H,30,31,33)/b16-11-
InChIKeyOTTVIGDVTNFLJO-WJDWOHSUSA-N
XLogP5.11
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
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 2-[(1Z)-3-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylbuta-1,3-dienyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(1Z)-3-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylbuta-1,3-dienyl]-4-methyl-1H-pyrimidin-6-one (CID 168998867) is 2-[(1Z)-3-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylbuta-1,3-dienyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(1Z)-3-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylbuta-1,3-dienyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(1Z)-3-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylbuta-1,3-dienyl]-4-methyl-1H-pyrimidin-6-one is C=C(/C(C)=C\c1nc(C)cc(=O)[nH]1)N1CCc2ncc(-c3ccccc3OC(C)(F)F)cc2C1.
What is the InChIKey of 2-[(1Z)-3-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylbuta-1,3-dienyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is OTTVIGDVTNFLJO-WJDWOHSUSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-16(11-24-30-17(2)12-25(33)31-24)18(3)32-10-9-22-20(15-32)13-19(14-29-22)21-7-5-6-8-23(21)34-26(4,27)28/h5-8,11-14H,3,9-10,15H2,1-2,4H3,(H,30,31,33)/b16-11-.
What are the key properties of 2-[(1Z)-3-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylbuta-1,3-dienyl]-4-methyl-1H-pyrimidin-6-one?
2-[(1Z)-3-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylbuta-1,3-dienyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 464.52 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-3-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-methylbuta-1,3-dienyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 168998867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).