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

C22H24N6O4 — CID 10812819

IUPACmethyl 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-N-methyl-2-nitroanilino]methyl]benzoate
SMILESCCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C(=O)OC)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N6O4/c1-4-16-19(20(23)26-22(24)25-16)15-9-10-17(18(11-15)28(30)31)27(2)12-13-5-7-14(8-6-13)21(29)32-3/h5-11H,4,12H2,1-3H3,(H4,23,24,25,26)
InChIKeyCDIGQXMKOFBXNN-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.20
Rot. Bonds7

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

methyl 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-N-methyl-2-nitroanilino]methyl]benzoate (PubChem CID 10812819) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is methyl 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-N-methyl-2-nitroanilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-N-methyl-2-nitroanilino]methyl]benzoate
PubChem CID10812819
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Namemethyl 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-N-methyl-2-nitroanilino]methyl]benzoate
SMILESCCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C(=O)OC)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24N6O4/c1-4-16-19(20(23)26-22(24)25-16)15-9-10-17(18(11-15)28(30)31)27(2)12-13-5-7-14(8-6-13)21(29)32-3/h5-11H,4,12H2,1-3H3,(H4,23,24,25,26)
InChIKeyCDIGQXMKOFBXNN-UHFFFAOYSA-N
XLogP3.20
TPSA150.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-N-methyl-2-nitroanilino]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-N-methyl-2-nitroanilino]methyl]benzoate (CID 10812819) is methyl 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-N-methyl-2-nitroanilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-N-methyl-2-nitroanilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-N-methyl-2-nitroanilino]methyl]benzoate is CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C(=O)OC)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-N-methyl-2-nitroanilino]methyl]benzoate?
The InChIKey is CDIGQXMKOFBXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-4-16-19(20(23)26-22(24)25-16)15-9-10-17(18(11-15)28(30)31)27(2)12-13-5-7-14(8-6-13)21(29)32-3/h5-11H,4,12H2,1-3H3,(H4,23,24,25,26).
What are the key properties of methyl 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-N-methyl-2-nitroanilino]methyl]benzoate?
methyl 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-N-methyl-2-nitroanilino]methyl]benzoate has a molecular weight of 436.47 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-N-methyl-2-nitroanilino]methyl]benzoate is sourced from PubChem (CID 10812819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).