4-[2-amino-4-(furan-2-yl)pyrimidin-5-yl]-1-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]methyl]pyridin-2-one

About 4-[2-amino-4-(furan-2-yl)pyrimidin-5-yl]-1-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]methyl]pyridin-2-one

4-[2-amino-4-(furan-2-yl)pyrimidin-5-yl]-1-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]methyl]pyridin-2-one (PubChem CID 162557297) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is 4-[2-amino-4-(furan-2-yl)pyrimidin-5-yl]-1-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name	4-[2-amino-4-(furan-2-yl)pyrimidin-5-yl]-1-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]methyl]pyridin-2-one
PubChem CID	162557297
Molecular Formula	C22H20F2N4O2
Molecular Weight	410.42 g/mol
Exact Mass	410.16
IUPAC Name	4-[2-amino-4-(furan-2-yl)pyrimidin-5-yl]-1-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]methyl]pyridin-2-one
SMILES	CC(F)(F)C1C=C(Cn2ccc(-c3cnc(N)nc3-c3ccco3)cc2=O)C=CC1
InChI	InChI=1S/C22H20F2N4O2/c1-22(23,24)16-5-2-4-14(10-16)13-28-8-7-15(11-19(28)29)17-12-26-21(25)27-20(17)18-6-3-9-30-18/h2-4,6-12,16H,5,13H2,1H3,(H2,25,26,27)
InChIKey	XXHUFBCLDPSQLN-UHFFFAOYSA-N
XLogP	4.31
TPSA	86.94 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.42
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-(furan-2-yl)pyrimidin-5-yl]-1-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]methyl]pyridin-2-one?

The IUPAC name of 4-[2-amino-4-(furan-2-yl)pyrimidin-5-yl]-1-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]methyl]pyridin-2-one (CID 162557297) is 4-[2-amino-4-(furan-2-yl)pyrimidin-5-yl]-1-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]methyl]pyridin-2-one.

What is the SMILES notation for 4-[2-amino-4-(furan-2-yl)pyrimidin-5-yl]-1-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]methyl]pyridin-2-one?

The canonical SMILES for 4-[2-amino-4-(furan-2-yl)pyrimidin-5-yl]-1-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]methyl]pyridin-2-one is CC(F)(F)C1C=C(Cn2ccc(-c3cnc(N)nc3-c3ccco3)cc2=O)C=CC1.

What is the InChIKey of 4-[2-amino-4-(furan-2-yl)pyrimidin-5-yl]-1-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]methyl]pyridin-2-one?

The InChIKey is XXHUFBCLDPSQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-22(23,24)16-5-2-4-14(10-16)13-28-8-7-15(11-19(28)29)17-12-26-21(25)27-20(17)18-6-3-9-30-18/h2-4,6-12,16H,5,13H2,1H3,(H2,25,26,27).

What are the key properties of 4-[2-amino-4-(furan-2-yl)pyrimidin-5-yl]-1-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]methyl]pyridin-2-one?

4-[2-amino-4-(furan-2-yl)pyrimidin-5-yl]-1-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]methyl]pyridin-2-one has a molecular weight of 410.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-4-(furan-2-yl)pyrimidin-5-yl]-1-[[3-(1,1-difluoroethyl)cyclohexa-1,5-dien-1-yl]methyl]pyridin-2-one is sourced from PubChem (CID 162557297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).