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

C21H19Cl2N9O2 — CID 90990371

IUPAC6-N-[1-amino-2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]propan-2-yl]-3-nitropyridine-2,6-diamine
SMILESCC(CN)(Nc1ccc([N+](=O)[O-])c(N)n1)c1ncc(-c2ncc[nH]2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C21H19Cl2N9O2/c1-21(10-24,31-16-5-4-15(32(33)34)18(25)29-16)20-28-9-13(19-26-6-7-27-19)17(30-20)12-3-2-11(22)8-14(12)23/h2-9H,10,24H2,1H3,(H,26,27)(H3,25,29,31)
InChIKeyUECUEIFLMBQUBD-UHFFFAOYSA-N
MW500.35 g/mol
LogP4.01
Rot. Bonds7

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

6-N-[1-amino-2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]propan-2-yl]-3-nitropyridine-2,6-diamine (PubChem CID 90990371) has the molecular formula C21H19Cl2N9O2 and a molecular weight of 500.35 g/mol. Its IUPAC name is 6-N-[1-amino-2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]propan-2-yl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[1-amino-2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]propan-2-yl]-3-nitropyridine-2,6-diamine
PubChem CID90990371
Molecular FormulaC21H19Cl2N9O2
Molecular Weight500.35 g/mol
Exact Mass499.10
IUPAC Name6-N-[1-amino-2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]propan-2-yl]-3-nitropyridine-2,6-diamine
SMILESCC(CN)(Nc1ccc([N+](=O)[O-])c(N)n1)c1ncc(-c2ncc[nH]2)c(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C21H19Cl2N9O2/c1-21(10-24,31-16-5-4-15(32(33)34)18(25)29-16)20-28-9-13(19-26-6-7-27-19)17(30-20)12-3-2-11(22)8-14(12)23/h2-9H,10,24H2,1H3,(H,26,27)(H3,25,29,31)
InChIKeyUECUEIFLMBQUBD-UHFFFAOYSA-N
XLogP4.01
TPSA174.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-N-[1-amino-2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]propan-2-yl]-3-nitropyridine-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[1-amino-2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]propan-2-yl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[1-amino-2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]propan-2-yl]-3-nitropyridine-2,6-diamine (CID 90990371) is 6-N-[1-amino-2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]propan-2-yl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[1-amino-2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]propan-2-yl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[1-amino-2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]propan-2-yl]-3-nitropyridine-2,6-diamine is CC(CN)(Nc1ccc([N+](=O)[O-])c(N)n1)c1ncc(-c2ncc[nH]2)c(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 6-N-[1-amino-2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]propan-2-yl]-3-nitropyridine-2,6-diamine?
The InChIKey is UECUEIFLMBQUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N9O2/c1-21(10-24,31-16-5-4-15(32(33)34)18(25)29-16)20-28-9-13(19-26-6-7-27-19)17(30-20)12-3-2-11(22)8-14(12)23/h2-9H,10,24H2,1H3,(H,26,27)(H3,25,29,31).
What are the key properties of 6-N-[1-amino-2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]propan-2-yl]-3-nitropyridine-2,6-diamine?
6-N-[1-amino-2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]propan-2-yl]-3-nitropyridine-2,6-diamine has a molecular weight of 500.35 g/mol, XLogP of 4.01, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[1-amino-2-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]propan-2-yl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 90990371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).