N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2-(dimethylamino)acetamide

C21H23Cl2N9O3 — CID 22142983

IUPACN-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2N9O3/c1-31(2)11-18(33)28-15-10-27-21(30-19(15)13-4-3-12(22)9-14(13)23)26-8-7-25-17-6-5-16(32(34)35)20(24)29-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,28,33)(H3,24,25,29)(H,26,27,30)
InChIKeyCQPSXCWKTFVIMO-UHFFFAOYSA-N
MW520.38 g/mol
LogP3.36
Rot. Bonds10

About N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2-(dimethylamino)acetamide

N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2-(dimethylamino)acetamide (PubChem CID 22142983) has the molecular formula C21H23Cl2N9O3 and a molecular weight of 520.38 g/mol. Its IUPAC name is N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2-(dimethylamino)acetamide
PubChem CID22142983
Molecular FormulaC21H23Cl2N9O3
Molecular Weight520.38 g/mol
Exact Mass519.13
IUPAC NameN-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)Nc1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2N9O3/c1-31(2)11-18(33)28-15-10-27-21(30-19(15)13-4-3-12(22)9-14(13)23)26-8-7-25-17-6-5-16(32(34)35)20(24)29-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,28,33)(H3,24,25,29)(H,26,27,30)
InChIKeyCQPSXCWKTFVIMO-UHFFFAOYSA-N
XLogP3.36
TPSA164.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.38
LogP ≤ 53.36
H-Bond Donors ≤ 54
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 N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2-(dimethylamino)acetamide (CID 22142983) is N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2-(dimethylamino)acetamide is CN(C)CC(=O)Nc1cnc(NCCNc2ccc([N+](=O)[O-])c(N)n2)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2-(dimethylamino)acetamide?
The InChIKey is CQPSXCWKTFVIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N9O3/c1-31(2)11-18(33)28-15-10-27-21(30-19(15)13-4-3-12(22)9-14(13)23)26-8-7-25-17-6-5-16(32(34)35)20(24)29-17/h3-6,9-10H,7-8,11H2,1-2H3,(H,28,33)(H3,24,25,29)(H,26,27,30).
What are the key properties of N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2-(dimethylamino)acetamide?
N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2-(dimethylamino)acetamide has a molecular weight of 520.38 g/mol, XLogP of 3.36, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(2,4-dichlorophenyl)pyrimidin-5-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 22142983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).