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

C20H22ClN7O — CID 18425475

IUPAC2-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-piperidin-4-ylamino]acetonitrile
SMILESCN1C(=O)N(c2ccccc2Cl)Cc2cnc(N(CC#N)C3CCNCC3)nc21
InChIInChI=1S/C20H22ClN7O/c1-26-18-14(13-28(20(26)29)17-5-3-2-4-16(17)21)12-24-19(25-18)27(11-8-22)15-6-9-23-10-7-15/h2-5,12,15,23H,6-7,9-11,13H2,1H3
InChIKeyITFIWUXWUZMMNX-UHFFFAOYSA-N
MW411.90 g/mol
LogP2.79
Rot. Bonds4

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

2-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-piperidin-4-ylamino]acetonitrile (PubChem CID 18425475) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is 2-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-piperidin-4-ylamino]acetonitrile.

Molecular Properties

Compound Name2-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-piperidin-4-ylamino]acetonitrile
PubChem CID18425475
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name2-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-piperidin-4-ylamino]acetonitrile
SMILESCN1C(=O)N(c2ccccc2Cl)Cc2cnc(N(CC#N)C3CCNCC3)nc21
InChIInChI=1S/C20H22ClN7O/c1-26-18-14(13-28(20(26)29)17-5-3-2-4-16(17)21)12-24-19(25-18)27(11-8-22)15-6-9-23-10-7-15/h2-5,12,15,23H,6-7,9-11,13H2,1H3
InChIKeyITFIWUXWUZMMNX-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-piperidin-4-ylamino]acetonitrile?
The IUPAC name of 2-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-piperidin-4-ylamino]acetonitrile (CID 18425475) is 2-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-piperidin-4-ylamino]acetonitrile.
What is the SMILES notation for 2-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-piperidin-4-ylamino]acetonitrile?
The canonical SMILES for 2-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-piperidin-4-ylamino]acetonitrile is CN1C(=O)N(c2ccccc2Cl)Cc2cnc(N(CC#N)C3CCNCC3)nc21.
What is the InChIKey of 2-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-piperidin-4-ylamino]acetonitrile?
The InChIKey is ITFIWUXWUZMMNX-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)12-24-19(25-18)27(11-8-22)15-6-9-23-10-7-15/h2-5,12,15,23H,6-7,9-11,13H2,1H3.
What are the key properties of 2-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-piperidin-4-ylamino]acetonitrile?
2-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-piperidin-4-ylamino]acetonitrile has a molecular weight of 411.90 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-piperidin-4-ylamino]acetonitrile is sourced from PubChem (CID 18425475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).