methyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate

C20H24N4O7 — CID 3809718

IUPACmethyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(Oc2ncnc(N(C)CC(=O)OC(C)(C)C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H24N4O7/c1-20(2,3)31-16(26)11-23(4)18-17(24(27)28)19(22-12-21-18)30-14-8-6-13(7-9-14)10-15(25)29-5/h6-9,12H,10-11H2,1-5H3
InChIKeyOHLGBKOHKPBZJH-UHFFFAOYSA-N
MW432.43 g/mol
LogP2.67
Rot. Bonds8

About methyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate

methyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate (PubChem CID 3809718) has the molecular formula C20H24N4O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is methyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate
PubChem CID3809718
Molecular FormulaC20H24N4O7
Molecular Weight432.43 g/mol
Exact Mass432.16
IUPAC Namemethyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(Oc2ncnc(N(C)CC(=O)OC(C)(C)C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H24N4O7/c1-20(2,3)31-16(26)11-23(4)18-17(24(27)28)19(22-12-21-18)30-14-8-6-13(7-9-14)10-15(25)29-5/h6-9,12H,10-11H2,1-5H3
InChIKeyOHLGBKOHKPBZJH-UHFFFAOYSA-N
XLogP2.67
TPSA133.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
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 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[[6-(2-chloro-3,5-difluorophenoxy)-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3391044
tert-butyl 2-[methyl-[6-[methyl(2-phenylethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
CID 3604332
tert-butyl 2-[[6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3342012
tert-butyl 2-[[6-[(3-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3690299
tert-butyl 2-[[6-[(3-chloro-4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 3781085
tert-butyl 2-[[6-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-5-nitropyrimidin-4-yl]-methylamino]acetate
CID 4982838
N-butyl-N-methyl-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 23491811
N-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23477946
methyl 2-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)acetate
CID 24561411
N'-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537087
methyl 4-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483452
N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 23478082

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate?
The IUPAC name of methyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate (CID 3809718) is methyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate.
What is the SMILES notation for methyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate?
The canonical SMILES for methyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate is COC(=O)Cc1ccc(Oc2ncnc(N(C)CC(=O)OC(C)(C)C)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate?
The InChIKey is OHLGBKOHKPBZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O7/c1-20(2,3)31-16(26)11-23(4)18-17(24(27)28)19(22-12-21-18)30-14-8-6-13(7-9-14)10-15(25)29-5/h6-9,12H,10-11H2,1-5H3.
What are the key properties of methyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate?
methyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate has a molecular weight of 432.43 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-nitropyrimidin-4-yl]oxyphenyl]acetate is sourced from PubChem (CID 3809718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).