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

C23H28F2N4O2 — CID 168998690

IUPAC2-[(2Z)-4-[3-(1,1-difluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESC=C(/C(C)=C(/C)c1nc(COC)cc(=O)[nH]1)N1CCc2ncc(C(F)(F)CC)cc2C1
InChIInChI=1S/C23H28F2N4O2/c1-6-23(24,25)18-9-17-12-29(8-7-20(17)26-11-18)16(4)14(2)15(3)22-27-19(13-31-5)10-21(30)28-22/h9-11H,4,6-8,12-13H2,1-3,5H3,(H,27,28,30)/b15-14-
InChIKeyMZNHJVMJNRDETN-PFONDFGASA-N
MW430.50 g/mol
LogP4.18
Rot. Bonds7

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

2-[(2Z)-4-[3-(1,1-difluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one (PubChem CID 168998690) has the molecular formula C23H28F2N4O2 and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[(2Z)-4-[3-(1,1-difluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2Z)-4-[3-(1,1-difluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one
PubChem CID168998690
Molecular FormulaC23H28F2N4O2
Molecular Weight430.50 g/mol
Exact Mass430.22
IUPAC Name2-[(2Z)-4-[3-(1,1-difluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESC=C(/C(C)=C(/C)c1nc(COC)cc(=O)[nH]1)N1CCc2ncc(C(F)(F)CC)cc2C1
InChIInChI=1S/C23H28F2N4O2/c1-6-23(24,25)18-9-17-12-29(8-7-20(17)26-11-18)16(4)14(2)15(3)22-27-19(13-31-5)10-21(30)28-22/h9-11H,4,6-8,12-13H2,1-3,5H3,(H,27,28,30)/b15-14-
InChIKeyMZNHJVMJNRDETN-PFONDFGASA-N
XLogP4.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.18
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-(1,1-difluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2Z)-4-[3-(1,1-difluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one (CID 168998690) is 2-[(2Z)-4-[3-(1,1-difluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2Z)-4-[3-(1,1-difluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2Z)-4-[3-(1,1-difluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one is C=C(/C(C)=C(/C)c1nc(COC)cc(=O)[nH]1)N1CCc2ncc(C(F)(F)CC)cc2C1.
What is the InChIKey of 2-[(2Z)-4-[3-(1,1-difluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is MZNHJVMJNRDETN-PFONDFGASA-N. The full InChI is InChI=1S/C23H28F2N4O2/c1-6-23(24,25)18-9-17-12-29(8-7-20(17)26-11-18)16(4)14(2)15(3)22-27-19(13-31-5)10-21(30)28-22/h9-11H,4,6-8,12-13H2,1-3,5H3,(H,27,28,30)/b15-14-.
What are the key properties of 2-[(2Z)-4-[3-(1,1-difluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
2-[(2Z)-4-[3-(1,1-difluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 430.50 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-4-[3-(1,1-difluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-methylpenta-2,4-dien-2-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 168998690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).