6-N-[2-[[7-(2,4-dichlorophenyl)-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

C22H23Cl2N9O2 — CID 59312974

IUPAC6-N-[2-[[7-(2,4-dichlorophenyl)-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESCN(C)Cc1cn2c(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc(-c3ccc(Cl)cc3Cl)cc2n1
InChIInChI=1S/C22H23Cl2N9O2/c1-31(2)11-14-12-32-20(28-14)10-17(15-4-3-13(23)9-16(15)24)29-22(32)27-8-7-26-19-6-5-18(33(34)35)21(25)30-19/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,27,29)(H3,25,26,30)
InChIKeyGGINILYDQBFEDJ-UHFFFAOYSA-N
MW516.39 g/mol
LogP4.17
Rot. Bonds9

About 6-N-[2-[[7-(2,4-dichlorophenyl)-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

6-N-[2-[[7-(2,4-dichlorophenyl)-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 59312974) has the molecular formula C22H23Cl2N9O2 and a molecular weight of 516.39 g/mol. Its IUPAC name is 6-N-[2-[[7-(2,4-dichlorophenyl)-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[[7-(2,4-dichlorophenyl)-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID59312974
Molecular FormulaC22H23Cl2N9O2
Molecular Weight516.39 g/mol
Exact Mass515.14
IUPAC Name6-N-[2-[[7-(2,4-dichlorophenyl)-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESCN(C)Cc1cn2c(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc(-c3ccc(Cl)cc3Cl)cc2n1
InChIInChI=1S/C22H23Cl2N9O2/c1-31(2)11-14-12-32-20(28-14)10-17(15-4-3-13(23)9-16(15)24)29-22(32)27-8-7-26-19-6-5-18(33(34)35)21(25)30-19/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,27,29)(H3,25,26,30)
InChIKeyGGINILYDQBFEDJ-UHFFFAOYSA-N
XLogP4.17
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.39
LogP ≤ 54.17
H-Bond Donors ≤ 53
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-[[7-(2,4-dichlorophenyl)-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[2-[[7-(2,4-dichlorophenyl)-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 59312974) is 6-N-[2-[[7-(2,4-dichlorophenyl)-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[[7-(2,4-dichlorophenyl)-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-[[7-(2,4-dichlorophenyl)-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is CN(C)Cc1cn2c(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc(-c3ccc(Cl)cc3Cl)cc2n1.
What is the InChIKey of 6-N-[2-[[7-(2,4-dichlorophenyl)-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is GGINILYDQBFEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N9O2/c1-31(2)11-14-12-32-20(28-14)10-17(15-4-3-13(23)9-16(15)24)29-22(32)27-8-7-26-19-6-5-18(33(34)35)21(25)30-19/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,27,29)(H3,25,26,30).
What are the key properties of 6-N-[2-[[7-(2,4-dichlorophenyl)-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-[[7-(2,4-dichlorophenyl)-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 516.39 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[[7-(2,4-dichlorophenyl)-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 59312974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).