N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

C19H18N6O3 — CID 23488211

IUPACN-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H18N6O3/c1-13(26)23-15-7-9-16(10-8-15)24-19-17(25(27)28)18(21-12-22-19)20-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,23,26)(H2,20,21,22,24)
InChIKeyVWLLDVPZPVTFLT-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.70
Rot. Bonds7

About N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 23488211) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID23488211
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC NameN-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H18N6O3/c1-13(26)23-15-7-9-16(10-8-15)24-19-17(25(27)28)18(21-12-22-19)20-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,23,26)(H2,20,21,22,24)
InChIKeyVWLLDVPZPVTFLT-UHFFFAOYSA-N
XLogP3.70
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22531801
N-[4-[[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23482971
N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 23488015
dimethyl 5-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486256
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265
methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533710
N-benzyl-6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23488119
N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 22537242
N-[(4-methylphenyl)methyl]-5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 22526677
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482023
6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478898
N-[4-[[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538128

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (CID 23488211) is N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncnc(NCc3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is VWLLDVPZPVTFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-13(26)23-15-7-9-16(10-8-15)24-19-17(25(27)28)18(21-12-22-19)20-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,23,26)(H2,20,21,22,24).
What are the key properties of N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 378.39 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 23488211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).