4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride

C27H24Cl2N8O3 — CID 67200784

IUPAC4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride
SMILESCc1cc(Nc2ccc(C(=O)Nc3ccc(Nc4ccnc5ccc([N+](=O)[O-])cc45)cc3)cc2)nc(N)n1.Cl.Cl
InChIInChI=1S/C27H22N8O3.2ClH/c1-16-14-25(34-27(28)30-16)32-19-4-2-17(3-5-19)26(36)33-20-8-6-18(7-9-20)31-24-12-13-29-23-11-10-21(35(37)38)15-22(23)24;;/h2-15H,1H3,(H,29,31)(H,33,36)(H3,28,30,32,34);2*1H
InChIKeyJDFPXKJJWFMUMK-UHFFFAOYSA-N
MW579.45 g/mol
LogP6.41
Rot. Bonds7

About 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride

4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride (PubChem CID 67200784) has the molecular formula C27H24Cl2N8O3 and a molecular weight of 579.45 g/mol. Its IUPAC name is 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride
PubChem CID67200784
Molecular FormulaC27H24Cl2N8O3
Molecular Weight579.45 g/mol
Exact Mass578.13
IUPAC Name4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride
SMILESCc1cc(Nc2ccc(C(=O)Nc3ccc(Nc4ccnc5ccc([N+](=O)[O-])cc45)cc3)cc2)nc(N)n1.Cl.Cl
InChIInChI=1S/C27H22N8O3.2ClH/c1-16-14-25(34-27(28)30-16)32-19-4-2-17(3-5-19)26(36)33-20-8-6-18(7-9-20)31-24-12-13-29-23-11-10-21(35(37)38)15-22(23)24;;/h2-15H,1H3,(H,29,31)(H,33,36)(H3,28,30,32,34);2*1H
InChIKeyJDFPXKJJWFMUMK-UHFFFAOYSA-N
XLogP6.41
TPSA160.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.45
LogP ≤ 56.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride?
The IUPAC name of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride (CID 67200784) is 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride.
What is the SMILES notation for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride?
The canonical SMILES for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride is Cc1cc(Nc2ccc(C(=O)Nc3ccc(Nc4ccnc5ccc([N+](=O)[O-])cc45)cc3)cc2)nc(N)n1.Cl.Cl.
What is the InChIKey of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride?
The InChIKey is JDFPXKJJWFMUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O3.2ClH/c1-16-14-25(34-27(28)30-16)32-19-4-2-17(3-5-19)26(36)33-20-8-6-18(7-9-20)31-24-12-13-29-23-11-10-21(35(37)38)15-22(23)24;;/h2-15H,1H3,(H,29,31)(H,33,36)(H3,28,30,32,34);2*1H.
What are the key properties of 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride?
4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride has a molecular weight of 579.45 g/mol, XLogP of 6.41, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride is sourced from PubChem (CID 67200784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).