2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile

C20H22ClN7O — CID 23381132

About 2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile

2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile (PubChem CID 23381132) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is 2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile
• PubChem CID: 23381132
• Molecular Formula: C20H22ClN7O
• Molecular Weight: 411.90 g/mol
• Exact Mass: 411.16
• IUPAC Name: 2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile
• SMILES: CN1C(=O)N(c2ccccc2Cl)Cc2cnc(NC3CCN(CC#N)CC3)nc21
• InChI: InChI=1S/C20H22ClN7O/c1-26-18-14(13-28(20(26)29)17-5-3-2-4-16(17)21)12-23-19(25-18)24-15-6-9-27(10-7-15)11-8-22/h2-5,12,15H,6-7,9-11,13H2,1H3,(H,23,24,25)
• InChIKey: YGMNWKYWIWOIOQ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 88.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.90
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile?

The IUPAC name of 2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile (CID 23381132) is 2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile.

What is the SMILES notation for 2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile?

The canonical SMILES for 2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile is CN1C(=O)N(c2ccccc2Cl)Cc2cnc(NC3CCN(CC#N)CC3)nc21.

What is the InChIKey of 2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile?

The InChIKey is YGMNWKYWIWOIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O/c1-26-18-14(13-28(20(26)29)17-5-3-2-4-16(17)21)12-23-19(25-18)24-15-6-9-27(10-7-15)11-8-22/h2-5,12,15H,6-7,9-11,13H2,1H3,(H,23,24,25).

What are the key properties of 2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile?

2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile has a molecular weight of 411.90 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 23381132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).