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

C20H21N7O3 — CID 5479797

IUPAC4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzamide
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(N)=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N7O3/c1-2-14-17(18(21)26-20(23)25-14)13-7-8-15(16(9-13)27(29)30)24-10-11-3-5-12(6-4-11)19(22)28/h3-9,24H,2,10H2,1H3,(H2,22,28)(H4,21,23,25,26)
InChIKeyGQAWDJWRYSLPGJ-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.49
Rot. Bonds7

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

4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzamide (PubChem CID 5479797) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzamide
PubChem CID5479797
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzamide
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(N)=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N7O3/c1-2-14-17(18(21)26-20(23)25-14)13-7-8-15(16(9-13)27(29)30)24-10-11-3-5-12(6-4-11)19(22)28/h3-9,24H,2,10H2,1H3,(H2,22,28)(H4,21,23,25,26)
InChIKeyGQAWDJWRYSLPGJ-UHFFFAOYSA-N
XLogP2.49
TPSA176.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.49
H-Bond Donors ≤ 54
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'}

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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
6-Ethyl-5-[4-(methylamino)-3-nitrophenyl]pyrimidine-2,4-diamine
CID 4602007
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzamide?
The IUPAC name of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzamide (CID 5479797) is 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzamide.
What is the SMILES notation for 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzamide?
The canonical SMILES for 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzamide is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(N)=O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzamide?
The InChIKey is GQAWDJWRYSLPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-2-14-17(18(21)26-20(23)25-14)13-7-8-15(16(9-13)27(29)30)24-10-11-3-5-12(6-4-11)19(22)28/h3-9,24H,2,10H2,1H3,(H2,22,28)(H4,21,23,25,26).
What are the key properties of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzamide?
4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzamide has a molecular weight of 407.43 g/mol, XLogP of 2.49, 7 rotatable bonds, 4 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]benzamide is sourced from PubChem (CID 5479797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).