3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile

C20H15ClF2N6O3 — CID 123849937

About 3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile

3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile (PubChem CID 123849937) has the molecular formula C20H15ClF2N6O3 and a molecular weight of 460.83 g/mol. Its IUPAC name is 3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile.

Molecular Properties

• Compound Name: 3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile
• PubChem CID: 123849937
• Molecular Formula: C20H15ClF2N6O3
• Molecular Weight: 460.83 g/mol
• Exact Mass: 460.09
• IUPAC Name: 3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile
• SMILES: C=C(C)C(F)(F)c1ncn(Cc2cnc(N)[nH]c2=O)c(=O)c1Oc1cc(Cl)cc(C#N)c1
• InChI: InChI=1S/C20H15ClF2N6O3/c1-10(2)20(22,23)16-15(32-14-4-11(6-24)3-13(21)5-14)18(31)29(9-27-16)8-12-7-26-19(25)28-17(12)30/h3-5,7,9H,1,8H2,2H3,(H3,25,26,28,30)
• InChIKey: SURQIRMYWSKDNY-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 139.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.83
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile?

The IUPAC name of 3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile (CID 123849937) is 3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile.

What is the SMILES notation for 3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile?

The canonical SMILES for 3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile is C=C(C)C(F)(F)c1ncn(Cc2cnc(N)[nH]c2=O)c(=O)c1Oc1cc(Cl)cc(C#N)c1.

What is the InChIKey of 3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile?

The InChIKey is SURQIRMYWSKDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N6O3/c1-10(2)20(22,23)16-15(32-14-4-11(6-24)3-13(21)5-14)18(31)29(9-27-16)8-12-7-26-19(25)28-17(12)30/h3-5,7,9H,1,8H2,2H3,(H3,25,26,28,30).

What are the key properties of 3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile?

3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile has a molecular weight of 460.83 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2-amino-6-oxo-1H-pyrimidin-5-yl)methyl]-4-(1,1-difluoro-2-methylprop-2-enyl)-6-oxopyrimidin-5-yl]oxy-5-chlorobenzonitrile is sourced from PubChem (CID 123849937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).