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

IUPAC2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile
SMILESCN1C(=O)N(c2ccccc2Cl)Cc2cnc(NC3CCN(CC#N)CC3)nc21
InChIInChI=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)
InChIKeyYGMNWKYWIWOIOQ-UHFFFAOYSA-N
MW411.90 g/mol
LogP3.11
Rot. Bonds4

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 Name2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile
PubChem CID23381132
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile
SMILESCN1C(=O)N(c2ccccc2Cl)Cc2cnc(NC3CCN(CC#N)CC3)nc21
InChIInChI=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)
InChIKeyYGMNWKYWIWOIOQ-UHFFFAOYSA-N
XLogP3.11
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).