4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N,N-dimethylbenzamide

C22H25N7O3 — CID 5479799

IUPAC4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N,N-dimethylbenzamide
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N(C)C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N7O3/c1-4-16-19(20(23)27-22(24)26-16)15-9-10-17(18(11-15)29(31)32)25-12-13-5-7-14(8-6-13)21(30)28(2)3/h5-11,25H,4,12H2,1-3H3,(H4,23,24,26,27)
InChIKeyOQQSQRAGOQLDOR-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.09
Rot. Bonds7

About 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N,N-dimethylbenzamide

4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N,N-dimethylbenzamide (PubChem CID 5479799) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N,N-dimethylbenzamide
PubChem CID5479799
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N,N-dimethylbenzamide
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N(C)C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N7O3/c1-4-16-19(20(23)27-22(24)26-16)15-9-10-17(18(11-15)29(31)32)25-12-13-5-7-14(8-6-13)21(30)28(2)3/h5-11,25H,4,12H2,1-3H3,(H4,23,24,26,27)
InChIKeyOQQSQRAGOQLDOR-UHFFFAOYSA-N
XLogP3.09
TPSA153.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methylbenzoprim
CID 72438
Ethylbenzoprim
CID 122668
4-{[[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)-2-nitrophenyl](methyl)amino]methyl}benzoic acid
CID 457754
4-{[[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)-2-nitrophenyl](methyl)amino]methyl}-N-methylbenzamide
CID 457757
4-({[4-(2,4-Diamino-6-ethyl-pyrimidin-5-yl)-2-nitro-phenyl]-methyl-amino}-methyl)-benzoic acid methyl ester
CID 10812819
1-[4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)phenyl]ethan-1-one
CID 11537800
2, 6-Ethyl-5-[3-nitro-4-[(1-phenylethyl) amino]phenyl]-
CID 3291309
2, 6-Ethyl-5-[3-nitro-4-[(2-phenylethyl)amino]phenyl]-
CID 3795021
2, 5-[4-(Butylamino)-3-nitrophenyl]-6-ethyl-
CID 3967929
5-(4-Benzylamino-3-nitro-phenyl)-6-ethyl-pyrimidine-2,4-diamine
CID 5481386
6-Ethyl-5-[4-(ethylamino)-3-nitrophenyl]pyrimidine-2,4-diamine
CID 14278794
5-[4-(Dibenzylamino)-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
CID 14278795

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N,N-dimethylbenzamide (CID 5479799) is 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N,N-dimethylbenzamide is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N(C)C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N,N-dimethylbenzamide?
The InChIKey is OQQSQRAGOQLDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-4-16-19(20(23)27-22(24)26-16)15-9-10-17(18(11-15)29(31)32)25-12-13-5-7-14(8-6-13)21(30)28(2)3/h5-11,25H,4,12H2,1-3H3,(H4,23,24,26,27).
What are the key properties of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N,N-dimethylbenzamide?
4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N,N-dimethylbenzamide has a molecular weight of 435.49 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 5479799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).