methyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate

C21H22N6O4S — CID 155127197

IUPACmethyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(C(C[N+](=O)[O-])c3c(N)nc(N)nc3N)cc2)cc1
InChIInChI=1S/C21H22N6O4S/c1-31-20(28)14-4-2-12(3-5-14)11-32-15-8-6-13(7-9-15)16(10-27(29)30)17-18(22)25-21(24)26-19(17)23/h2-9,16H,10-11H2,1H3,(H6,22,23,24,25,26)
InChIKeyCVUXRRHBSKQYTF-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.71
Rot. Bonds8

About methyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate

methyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate (PubChem CID 155127197) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is methyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate
PubChem CID155127197
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Namemethyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ccc(C(C[N+](=O)[O-])c3c(N)nc(N)nc3N)cc2)cc1
InChIInChI=1S/C21H22N6O4S/c1-31-20(28)14-4-2-12(3-5-14)11-32-15-8-6-13(7-9-15)16(10-27(29)30)17-18(22)25-21(24)26-19(17)23/h2-9,16H,10-11H2,1H3,(H6,22,23,24,25,26)
InChIKeyCVUXRRHBSKQYTF-UHFFFAOYSA-N
XLogP2.71
TPSA173.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(4-propanoylphenyl)sulfanylmethyl]benzoate
CID 94779400
methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate
CID 69486449
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 155127183
methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate
CID 155564568
methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate
CID 4747020
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
methyl 4-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 43236065
ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
CID 14927153
methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
CID 126179692
methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 100775962
methyl 3-amino-4-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790821

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate (CID 155127197) is methyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ccc(C(C[N+](=O)[O-])c3c(N)nc(N)nc3N)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate?
The InChIKey is CVUXRRHBSKQYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-31-20(28)14-4-2-12(3-5-14)11-32-15-8-6-13(7-9-15)16(10-27(29)30)17-18(22)25-21(24)26-19(17)23/h2-9,16H,10-11H2,1H3,(H6,22,23,24,25,26).
What are the key properties of methyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate?
methyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate has a molecular weight of 454.51 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 155127197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).