6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

C21H19Cl2N9O2 — CID 22142867

IUPAC6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESCc1cnc(-c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)[nH]1
InChIInChI=1S/C21H19Cl2N9O2/c1-11-9-27-20(29-11)14-10-28-21(31-18(14)13-3-2-12(22)8-15(13)23)26-7-6-25-17-5-4-16(32(33)34)19(24)30-17/h2-5,8-10H,6-7H2,1H3,(H,27,29)(H3,24,25,30)(H,26,28,31)
InChIKeyMRNCBXJQNVCGQK-UHFFFAOYSA-N
MW500.35 g/mol
LogP4.56
Rot. Bonds8

About 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 22142867) has the molecular formula C21H19Cl2N9O2 and a molecular weight of 500.35 g/mol. Its IUPAC name is 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID22142867
Molecular FormulaC21H19Cl2N9O2
Molecular Weight500.35 g/mol
Exact Mass499.10
IUPAC Name6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESCc1cnc(-c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)[nH]1
InChIInChI=1S/C21H19Cl2N9O2/c1-11-9-27-20(29-11)14-10-28-21(31-18(14)13-3-2-12(22)8-15(13)23)26-7-6-25-17-5-4-16(32(33)34)19(24)30-17/h2-5,8-10H,6-7H2,1H3,(H,27,29)(H3,24,25,30)(H,26,28,31)
InChIKeyMRNCBXJQNVCGQK-UHFFFAOYSA-N
XLogP4.56
TPSA160.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 22142867) is 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is Cc1cnc(-c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)[nH]1.
What is the InChIKey of 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is MRNCBXJQNVCGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N9O2/c1-11-9-27-20(29-11)14-10-28-21(31-18(14)13-3-2-12(22)8-15(13)23)26-7-6-25-17-5-4-16(32(33)34)19(24)30-17/h2-5,8-10H,6-7H2,1H3,(H,27,29)(H3,24,25,30)(H,26,28,31).
What are the key properties of 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 500.35 g/mol, XLogP of 4.56, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 22142867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).