methyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate

C17H19N3O5S — CID 59497057

IUPACmethyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1c(C)nc(SCc2ccc([N+](=O)[O-])c(OC)c2)nc1C
InChIInChI=1S/C17H19N3O5S/c1-10-13(8-16(21)25-4)11(2)19-17(18-10)26-9-12-5-6-14(20(22)23)15(7-12)24-3/h5-7H,8-9H2,1-4H3
InChIKeyBRCYUNXJZCHSAD-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.02
Rot. Bonds7

About methyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate

methyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate (PubChem CID 59497057) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is methyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate
PubChem CID59497057
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Namemethyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1c(C)nc(SCc2ccc([N+](=O)[O-])c(OC)c2)nc1C
InChIInChI=1S/C17H19N3O5S/c1-10-13(8-16(21)25-4)11(2)19-17(18-10)26-9-12-5-6-14(20(22)23)15(7-12)24-3/h5-7H,8-9H2,1-4H3
InChIKeyBRCYUNXJZCHSAD-UHFFFAOYSA-N
XLogP3.02
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
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

methyl 2-[4-chloro-6-methyl-2-[(3-methyl-4-nitrophenyl)methylsulfanyl]pyrimidin-5-yl]acetate
CID 59497071
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one
CID 63677101
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
(5-fluoro-2-nitrophenyl) 3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]propanoate
CID 9455367
benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
CID 22046354
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3616017
(3-methoxy-4-nitrophenyl)methyl formate
CID 54421390
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate
CID 174441436

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate (CID 59497057) is methyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate is COC(=O)Cc1c(C)nc(SCc2ccc([N+](=O)[O-])c(OC)c2)nc1C.
What is the InChIKey of methyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate?
The InChIKey is BRCYUNXJZCHSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-10-13(8-16(21)25-4)11(2)19-17(18-10)26-9-12-5-6-14(20(22)23)15(7-12)24-3/h5-7H,8-9H2,1-4H3.
What are the key properties of methyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate?
methyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate has a molecular weight of 377.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-methoxy-4-nitrophenyl)methylsulfanyl]-4,6-dimethylpyrimidin-5-yl]acetate is sourced from PubChem (CID 59497057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).