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

C27H28F2N4O2 — CID 168999186

IUPAC2-[(2Z)-4-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-methyl-1H-pyrimidin-6-one
SMILESC=C(/C(C)=C(/C)c1nc(C)cc(=O)[nH]1)N1CCc2ncc(-c3ccccc3OC(C)(F)F)cc2C1
InChIInChI=1S/C27H28F2N4O2/c1-16-12-25(34)32-26(31-16)18(3)17(2)19(4)33-11-10-23-21(15-33)13-20(14-30-23)22-8-6-7-9-24(22)35-27(5,28)29/h6-9,12-14H,4,10-11,15H2,1-3,5H3,(H,31,32,34)/b18-17-
InChIKeyTWBJBUUNGZJRAT-ZCXUNETKSA-N
MW478.54 g/mol
LogP5.50
Rot. Bonds6

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

2-[(2Z)-4-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 168999186) has the molecular formula C27H28F2N4O2 and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-[(2Z)-4-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2Z)-4-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID168999186
Molecular FormulaC27H28F2N4O2
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Name2-[(2Z)-4-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-methyl-1H-pyrimidin-6-one
SMILESC=C(/C(C)=C(/C)c1nc(C)cc(=O)[nH]1)N1CCc2ncc(-c3ccccc3OC(C)(F)F)cc2C1
InChIInChI=1S/C27H28F2N4O2/c1-16-12-25(34)32-26(31-16)18(3)17(2)19(4)33-11-10-23-21(15-33)13-20(14-30-23)22-8-6-7-9-24(22)35-27(5,28)29/h6-9,12-14H,4,10-11,15H2,1-3,5H3,(H,31,32,34)/b18-17-
InChIKeyTWBJBUUNGZJRAT-ZCXUNETKSA-N
XLogP5.50
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.50
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-[(2Z)-4-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2Z)-4-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-methyl-1H-pyrimidin-6-one (CID 168999186) is 2-[(2Z)-4-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2Z)-4-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2Z)-4-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-methyl-1H-pyrimidin-6-one is C=C(/C(C)=C(/C)c1nc(C)cc(=O)[nH]1)N1CCc2ncc(-c3ccccc3OC(C)(F)F)cc2C1.
What is the InChIKey of 2-[(2Z)-4-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is TWBJBUUNGZJRAT-ZCXUNETKSA-N. The full InChI is InChI=1S/C27H28F2N4O2/c1-16-12-25(34)32-26(31-16)18(3)17(2)19(4)33-11-10-23-21(15-33)13-20(14-30-23)22-8-6-7-9-24(22)35-27(5,28)29/h6-9,12-14H,4,10-11,15H2,1-3,5H3,(H,31,32,34)/b18-17-.
What are the key properties of 2-[(2Z)-4-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-methyl-1H-pyrimidin-6-one?
2-[(2Z)-4-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 478.54 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-4-[3-[2-(1,1-difluoroethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 168999186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).