2-[(2Z)-4-[3-(2-fluoro-3,5-dimethylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(1-fluoroethyl)-1H-pyrimidin-6-one

C28H30F2N4O — CID 168998680

IUPAC2-[(2Z)-4-[3-(2-fluoro-3,5-dimethylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(1-fluoroethyl)-1H-pyrimidin-6-one
SMILESC=C(/C(C)=C(/C)c1nc(C(C)F)cc(=O)[nH]1)N1CCc2ncc(-c3cc(C)cc(C)c3F)cc2C1
InChIInChI=1S/C28H30F2N4O/c1-15-9-16(2)27(30)23(10-15)21-11-22-14-34(8-7-24(22)31-13-21)20(6)17(3)18(4)28-32-25(19(5)29)12-26(35)33-28/h9-13,19H,6-8,14H2,1-5H3,(H,32,33,35)/b18-17-
InChIKeyNLNFKNKQTATJDO-ZCXUNETKSA-N
MW476.57 g/mol
LogP5.98
Rot. Bonds5

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

2-[(2Z)-4-[3-(2-fluoro-3,5-dimethylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(1-fluoroethyl)-1H-pyrimidin-6-one (PubChem CID 168998680) has the molecular formula C28H30F2N4O and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[(2Z)-4-[3-(2-fluoro-3,5-dimethylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(1-fluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2Z)-4-[3-(2-fluoro-3,5-dimethylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(1-fluoroethyl)-1H-pyrimidin-6-one
PubChem CID168998680
Molecular FormulaC28H30F2N4O
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name2-[(2Z)-4-[3-(2-fluoro-3,5-dimethylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(1-fluoroethyl)-1H-pyrimidin-6-one
SMILESC=C(/C(C)=C(/C)c1nc(C(C)F)cc(=O)[nH]1)N1CCc2ncc(-c3cc(C)cc(C)c3F)cc2C1
InChIInChI=1S/C28H30F2N4O/c1-15-9-16(2)27(30)23(10-15)21-11-22-14-34(8-7-24(22)31-13-21)20(6)17(3)18(4)28-32-25(19(5)29)12-26(35)33-28/h9-13,19H,6-8,14H2,1-5H3,(H,32,33,35)/b18-17-
InChIKeyNLNFKNKQTATJDO-ZCXUNETKSA-N
XLogP5.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-3,5-dimethylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(1-fluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2Z)-4-[3-(2-fluoro-3,5-dimethylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(1-fluoroethyl)-1H-pyrimidin-6-one (CID 168998680) is 2-[(2Z)-4-[3-(2-fluoro-3,5-dimethylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(1-fluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2Z)-4-[3-(2-fluoro-3,5-dimethylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(1-fluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2Z)-4-[3-(2-fluoro-3,5-dimethylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(1-fluoroethyl)-1H-pyrimidin-6-one is C=C(/C(C)=C(/C)c1nc(C(C)F)cc(=O)[nH]1)N1CCc2ncc(-c3cc(C)cc(C)c3F)cc2C1.
What is the InChIKey of 2-[(2Z)-4-[3-(2-fluoro-3,5-dimethylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(1-fluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is NLNFKNKQTATJDO-ZCXUNETKSA-N. The full InChI is InChI=1S/C28H30F2N4O/c1-15-9-16(2)27(30)23(10-15)21-11-22-14-34(8-7-24(22)31-13-21)20(6)17(3)18(4)28-32-25(19(5)29)12-26(35)33-28/h9-13,19H,6-8,14H2,1-5H3,(H,32,33,35)/b18-17-.
What are the key properties of 2-[(2Z)-4-[3-(2-fluoro-3,5-dimethylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(1-fluoroethyl)-1H-pyrimidin-6-one?
2-[(2Z)-4-[3-(2-fluoro-3,5-dimethylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(1-fluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 476.57 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-4-[3-(2-fluoro-3,5-dimethylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(1-fluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 168998680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).