1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-methylpiperazin-2-one

C22H23Cl2N9O3 — CID 24851353

IUPAC1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-methylpiperazin-2-one
SMILESCN1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C22H23Cl2N9O3/c1-31-8-9-32(19(34)12-31)17-11-28-22(30-20(17)14-3-2-13(23)10-15(14)24)27-7-6-26-18-5-4-16(33(35)36)21(25)29-18/h2-5,10-11H,6-9,12H2,1H3,(H3,25,26,29)(H,27,28,30)
InChIKeyWVICCKVXWUMEBF-UHFFFAOYSA-N
MW532.39 g/mol
LogP3.14
Rot. Bonds8

About 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-methylpiperazin-2-one

1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-methylpiperazin-2-one (PubChem CID 24851353) has the molecular formula C22H23Cl2N9O3 and a molecular weight of 532.39 g/mol. Its IUPAC name is 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-methylpiperazin-2-one.

Molecular Properties

Compound Name1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-methylpiperazin-2-one
PubChem CID24851353
Molecular FormulaC22H23Cl2N9O3
Molecular Weight532.39 g/mol
Exact Mass531.13
IUPAC Name1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-methylpiperazin-2-one
SMILESCN1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C22H23Cl2N9O3/c1-31-8-9-32(19(34)12-31)17-11-28-22(30-20(17)14-3-2-13(23)10-15(14)24)27-7-6-26-18-5-4-16(33(35)36)21(25)29-18/h2-5,10-11H,6-9,12H2,1H3,(H3,25,26,29)(H,27,28,30)
InChIKeyWVICCKVXWUMEBF-UHFFFAOYSA-N
XLogP3.14
TPSA155.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.39
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-methylpiperazin-2-one?
The IUPAC name of 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-methylpiperazin-2-one (CID 24851353) is 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-methylpiperazin-2-one.
What is the SMILES notation for 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-methylpiperazin-2-one?
The canonical SMILES for 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-methylpiperazin-2-one is CN1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1.
What is the InChIKey of 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-methylpiperazin-2-one?
The InChIKey is WVICCKVXWUMEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N9O3/c1-31-8-9-32(19(34)12-31)17-11-28-22(30-20(17)14-3-2-13(23)10-15(14)24)27-7-6-26-18-5-4-16(33(35)36)21(25)29-18/h2-5,10-11H,6-9,12H2,1H3,(H3,25,26,29)(H,27,28,30).
What are the key properties of 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-methylpiperazin-2-one?
1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-methylpiperazin-2-one has a molecular weight of 532.39 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-4-methylpiperazin-2-one is sourced from PubChem (CID 24851353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).