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

C21H20ClN9O2 — CID 22142927

IUPAC6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESCc1cc(Cl)ccc1-c1nc(NCCNc2ccc([N+](=O)[O-])c(N)n2)ncc1-c1ncc[nH]1
InChIInChI=1S/C21H20ClN9O2/c1-12-10-13(22)2-3-14(12)18-15(20-25-7-8-26-20)11-28-21(30-18)27-9-6-24-17-5-4-16(31(32)33)19(23)29-17/h2-5,7-8,10-11H,6,9H2,1H3,(H,25,26)(H3,23,24,29)(H,27,28,30)
InChIKeyVRVRNKPIOIAEMD-UHFFFAOYSA-N
MW465.91 g/mol
LogP3.90
Rot. Bonds8

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

6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 22142927) has the molecular formula C21H20ClN9O2 and a molecular weight of 465.91 g/mol. Its IUPAC name is 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID22142927
Molecular FormulaC21H20ClN9O2
Molecular Weight465.91 g/mol
Exact Mass465.14
IUPAC Name6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESCc1cc(Cl)ccc1-c1nc(NCCNc2ccc([N+](=O)[O-])c(N)n2)ncc1-c1ncc[nH]1
InChIInChI=1S/C21H20ClN9O2/c1-12-10-13(22)2-3-14(12)18-15(20-25-7-8-26-20)11-28-21(30-18)27-9-6-24-17-5-4-16(31(32)33)19(23)29-17/h2-5,7-8,10-11H,6,9H2,1H3,(H,25,26)(H3,23,24,29)(H,27,28,30)
InChIKeyVRVRNKPIOIAEMD-UHFFFAOYSA-N
XLogP3.90
TPSA160.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 53.90
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-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 22142927) is 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is Cc1cc(Cl)ccc1-c1nc(NCCNc2ccc([N+](=O)[O-])c(N)n2)ncc1-c1ncc[nH]1.
What is the InChIKey of 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is VRVRNKPIOIAEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN9O2/c1-12-10-13(22)2-3-14(12)18-15(20-25-7-8-26-20)11-28-21(30-18)27-9-6-24-17-5-4-16(31(32)33)19(23)29-17/h2-5,7-8,10-11H,6,9H2,1H3,(H,25,26)(H3,23,24,29)(H,27,28,30).
What are the key properties of 6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 465.91 g/mol, XLogP of 3.90, 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-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 22142927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).