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

C26H21Cl2N9O2 — CID 22142614

IUPAC6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-phenyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2ncc(-c3ncc(-c4ccccc4)[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H21Cl2N9O2/c27-16-6-7-17(19(28)12-16)23-18(25-32-14-20(34-25)15-4-2-1-3-5-15)13-33-26(36-23)31-11-10-30-22-9-8-21(37(38)39)24(29)35-22/h1-9,12-14H,10-11H2,(H,32,34)(H3,29,30,35)(H,31,33,36)
InChIKeyKSHCMHWSWPORPN-UHFFFAOYSA-N
MW562.42 g/mol
LogP5.92
Rot. Bonds9

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

6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-phenyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 22142614) has the molecular formula C26H21Cl2N9O2 and a molecular weight of 562.42 g/mol. Its IUPAC name is 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-phenyl-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-phenyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID22142614
Molecular FormulaC26H21Cl2N9O2
Molecular Weight562.42 g/mol
Exact Mass561.12
IUPAC Name6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-phenyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2ncc(-c3ncc(-c4ccccc4)[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H21Cl2N9O2/c27-16-6-7-17(19(28)12-16)23-18(25-32-14-20(34-25)15-4-2-1-3-5-15)13-33-26(36-23)31-11-10-30-22-9-8-21(37(38)39)24(29)35-22/h1-9,12-14H,10-11H2,(H,32,34)(H3,29,30,35)(H,31,33,36)
InChIKeyKSHCMHWSWPORPN-UHFFFAOYSA-N
XLogP5.92
TPSA160.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.42
LogP ≤ 55.92
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-phenyl-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-phenyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 22142614) is 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-phenyl-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-phenyl-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-phenyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is Nc1nc(NCCNc2ncc(-c3ncc(-c4ccccc4)[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-phenyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is KSHCMHWSWPORPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N9O2/c27-16-6-7-17(19(28)12-16)23-18(25-32-14-20(34-25)15-4-2-1-3-5-15)13-33-26(36-23)31-11-10-30-22-9-8-21(37(38)39)24(29)35-22/h1-9,12-14H,10-11H2,(H,32,34)(H3,29,30,35)(H,31,33,36).
What are the key properties of 6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-phenyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-phenyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 562.42 g/mol, XLogP of 5.92, 9 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-phenyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 22142614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).