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

C21H20ClN9O3 — CID 22142399

IUPAC6-N-[2-[[4-(4-chloro-2-methoxyphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESCOc1cc(Cl)ccc1-c1nc(NCCNc2ccc([N+](=O)[O-])c(N)n2)ncc1-c1ncc[nH]1
InChIInChI=1S/C21H20ClN9O3/c1-34-16-10-12(22)2-3-13(16)18-14(20-25-7-8-26-20)11-28-21(30-18)27-9-6-24-17-5-4-15(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)
InChIKeyUUHHGACRSBVCEZ-UHFFFAOYSA-N
MW481.90 g/mol
LogP3.61
Rot. Bonds9

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

6-N-[2-[[4-(4-chloro-2-methoxyphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 22142399) has the molecular formula C21H20ClN9O3 and a molecular weight of 481.90 g/mol. Its IUPAC name is 6-N-[2-[[4-(4-chloro-2-methoxyphenyl)-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-methoxyphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID22142399
Molecular FormulaC21H20ClN9O3
Molecular Weight481.90 g/mol
Exact Mass481.14
IUPAC Name6-N-[2-[[4-(4-chloro-2-methoxyphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESCOc1cc(Cl)ccc1-c1nc(NCCNc2ccc([N+](=O)[O-])c(N)n2)ncc1-c1ncc[nH]1
InChIInChI=1S/C21H20ClN9O3/c1-34-16-10-12(22)2-3-13(16)18-14(20-25-7-8-26-20)11-28-21(30-18)27-9-6-24-17-5-4-15(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)
InChIKeyUUHHGACRSBVCEZ-UHFFFAOYSA-N
XLogP3.61
TPSA169.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.90
LogP ≤ 53.61
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 6-N-[2-[[4-(4-chloro-2-methoxyphenyl)-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-methoxyphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 22142399) is 6-N-[2-[[4-(4-chloro-2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is COc1cc(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-methoxyphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is UUHHGACRSBVCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN9O3/c1-34-16-10-12(22)2-3-13(16)18-14(20-25-7-8-26-20)11-28-21(30-18)27-9-6-24-17-5-4-15(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-methoxyphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-[[4-(4-chloro-2-methoxyphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 481.90 g/mol, XLogP of 3.61, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[[4-(4-chloro-2-methoxyphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 22142399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).