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

C21H23N7O3 — CID 5479798

IUPAC4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N-methylbenzamide
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)NC)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N7O3/c1-3-15-18(19(22)27-21(23)26-15)14-8-9-16(17(10-14)28(30)31)25-11-12-4-6-13(7-5-12)20(29)24-2/h4-10,25H,3,11H2,1-2H3,(H,24,29)(H4,22,23,26,27)
InChIKeyABXCTLZECXQDFH-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.75
Rot. Bonds7

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

4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N-methylbenzamide (PubChem CID 5479798) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N-methylbenzamide
PubChem CID5479798
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N-methylbenzamide
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)NC)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N7O3/c1-3-15-18(19(22)27-21(23)26-15)14-8-9-16(17(10-14)28(30)31)25-11-12-4-6-13(7-5-12)20(29)24-2/h4-10,25H,3,11H2,1-2H3,(H,24,29)(H4,22,23,26,27)
InChIKeyABXCTLZECXQDFH-UHFFFAOYSA-N
XLogP2.75
TPSA162.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.75
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]-N-methylbenzamide?
The IUPAC name of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N-methylbenzamide (CID 5479798) is 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N-methylbenzamide is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)NC)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N-methylbenzamide?
The InChIKey is ABXCTLZECXQDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-3-15-18(19(22)27-21(23)26-15)14-8-9-16(17(10-14)28(30)31)25-11-12-4-6-13(7-5-12)20(29)24-2/h4-10,25H,3,11H2,1-2H3,(H,24,29)(H4,22,23,26,27).
What are the key properties of 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N-methylbenzamide?
4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]-N-methylbenzamide has a molecular weight of 421.46 g/mol, XLogP of 2.75, 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]-N-methylbenzamide is sourced from PubChem (CID 5479798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).