2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylate

C22H24Cl2N8O4 — CID 22142381

IUPAC2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylate
SMILESCN(C)CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H24Cl2N8O4/c1-31(2)9-10-36-21(33)15-12-28-22(30-19(15)14-4-3-13(23)11-16(14)24)27-8-7-26-18-6-5-17(32(34)35)20(25)29-18/h3-6,11-12H,7-10H2,1-2H3,(H3,25,26,29)(H,27,28,30)
InChIKeyZWCSDIXYQWTUJS-UHFFFAOYSA-N
MW535.39 g/mol
LogP3.58
Rot. Bonds11

About 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylate

2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylate (PubChem CID 22142381) has the molecular formula C22H24Cl2N8O4 and a molecular weight of 535.39 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylate
PubChem CID22142381
Molecular FormulaC22H24Cl2N8O4
Molecular Weight535.39 g/mol
Exact Mass534.13
IUPAC Name2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylate
SMILESCN(C)CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H24Cl2N8O4/c1-31(2)9-10-36-21(33)15-12-28-22(30-19(15)14-4-3-13(23)11-16(14)24)27-8-7-26-18-6-5-17(32(34)35)20(25)29-18/h3-6,11-12H,7-10H2,1-2H3,(H3,25,26,29)(H,27,28,30)
InChIKeyZWCSDIXYQWTUJS-UHFFFAOYSA-N
XLogP3.58
TPSA161.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.39
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylate (CID 22142381) is 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylate is CN(C)CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylate?
The InChIKey is ZWCSDIXYQWTUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N8O4/c1-31(2)9-10-36-21(33)15-12-28-22(30-19(15)14-4-3-13(23)11-16(14)24)27-8-7-26-18-6-5-17(32(34)35)20(25)29-18/h3-6,11-12H,7-10H2,1-2H3,(H3,25,26,29)(H,27,28,30).
What are the key properties of 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylate?
2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylate has a molecular weight of 535.39 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 22142381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).