N-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]benzamide;hydrochloride

C24H30ClN7O4 — CID 44532812

IUPACN-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]benzamide;hydrochloride
SMILESCCN(CC)CCNC(=O)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3OC)n2)cc1.Cl
InChIInChI=1S/C24H29N7O4.ClH/c1-4-30(5-2)15-14-25-23(32)17-10-12-18(13-11-17)27-24-26-16-20(31(33)34)22(29-24)28-19-8-6-7-9-21(19)35-3;/h6-13,16H,4-5,14-15H2,1-3H3,(H,25,32)(H2,26,27,28,29);1H
InChIKeyDKRVCURRUZVNLX-UHFFFAOYSA-N
MW516.00 g/mol
LogP4.37
Rot. Bonds12

About N-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]benzamide;hydrochloride

N-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]benzamide;hydrochloride (PubChem CID 44532812) has the molecular formula C24H30ClN7O4 and a molecular weight of 516.00 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]benzamide;hydrochloride
PubChem CID44532812
Molecular FormulaC24H30ClN7O4
Molecular Weight516.00 g/mol
Exact Mass515.20
IUPAC NameN-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]benzamide;hydrochloride
SMILESCCN(CC)CCNC(=O)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3OC)n2)cc1.Cl
InChIInChI=1S/C24H29N7O4.ClH/c1-4-30(5-2)15-14-25-23(32)17-10-12-18(13-11-17)27-24-26-16-20(31(33)34)22(29-24)28-19-8-6-7-9-21(19)35-3;/h6-13,16H,4-5,14-15H2,1-3H3,(H,25,32)(H2,26,27,28,29);1H
InChIKeyDKRVCURRUZVNLX-UHFFFAOYSA-N
XLogP4.37
TPSA134.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.00
LogP ≤ 54.37
H-Bond Donors ≤ 53
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]benzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]benzamide;hydrochloride (CID 44532812) is N-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]benzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]benzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]benzamide;hydrochloride is CCN(CC)CCNC(=O)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3OC)n2)cc1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]benzamide;hydrochloride?
The InChIKey is DKRVCURRUZVNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4.ClH/c1-4-30(5-2)15-14-25-23(32)17-10-12-18(13-11-17)27-24-26-16-20(31(33)34)22(29-24)28-19-8-6-7-9-21(19)35-3;/h6-13,16H,4-5,14-15H2,1-3H3,(H,25,32)(H2,26,27,28,29);1H.
What are the key properties of N-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]benzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]benzamide;hydrochloride has a molecular weight of 516.00 g/mol, XLogP of 4.37, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-[[4-(2-methoxyanilino)-5-nitropyrimidin-2-yl]amino]benzamide;hydrochloride is sourced from PubChem (CID 44532812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).