4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate

C33H34Cl2FN7O12 — CID 160979520

IUPAC4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(COC)nc32)cc1OCc1c(F)cccc1OC.COCc1nc(Cl)c([N+](=O)[O-])c(OC)n1
InChIInChI=1S/C26H26ClFN4O8.C7H8ClN3O4/c1-5-38-22(33)13-40-19-9-15(27)17(10-20(19)39-11-14-16(28)7-6-8-18(14)36-3)32-24-23(31-26(32)34)25(37-4)30-21(29-24)12-35-2;1-14-3-4-9-6(8)5(11(12)13)7(10-4)15-2/h6-10H,5,11-13H2,1-4H3,(H,31,34);3H2,1-2H3
InChIKeySZIDARQNIOGHNH-UHFFFAOYSA-N
MW810.58 g/mol
LogP4.78
Rot. Bonds16

About 4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate

4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate (PubChem CID 160979520) has the molecular formula C33H34Cl2FN7O12 and a molecular weight of 810.58 g/mol. Its IUPAC name is 4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate.

Molecular Properties

Compound Name4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate
PubChem CID160979520
Molecular FormulaC33H34Cl2FN7O12
Molecular Weight810.58 g/mol
Exact Mass809.16
IUPAC Name4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(COC)nc32)cc1OCc1c(F)cccc1OC.COCc1nc(Cl)c([N+](=O)[O-])c(OC)n1
InChIInChI=1S/C26H26ClFN4O8.C7H8ClN3O4/c1-5-38-22(33)13-40-19-9-15(27)17(10-20(19)39-11-14-16(28)7-6-8-18(14)36-3)32-24-23(31-26(32)34)25(37-4)30-21(29-24)12-35-2;1-14-3-4-9-6(8)5(11(12)13)7(10-4)15-2/h6-10H,5,11-13H2,1-4H3,(H,31,34);3H2,1-2H3
InChIKeySZIDARQNIOGHNH-UHFFFAOYSA-N
XLogP4.78
TPSA223.40 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.58
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate
CID 59310070
2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(fluoromethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-ethylacetamide
CID 59309974
2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]acetamide
CID 59309768
2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(2-ethyl-6-methoxy-8-oxo-7H-purin-9-yl)phenoxy]-N-ethylacetamide
CID 59309826
2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[5-(hydroxymethyl)-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]phenoxy]-N,N-dimethylacetamide
CID 59309905
2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[2-(2-hydroxypropan-2-yl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-(2-hydroxyethyl)acetamide
CID 59309756
2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]acetamide
CID 59309949
2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-[2-(hydroxymethyl)-6-methoxy-8-oxo-7H-purin-9-yl]phenoxy]-N-methylacetamide
CID 59309812
2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]-N-methylacetamide
CID 59310047
9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one
CID 25056263
9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-2-(2-hydroxyethylamino)-6-methoxy-7H-purin-8-one
CID 59310148
6-chloro-9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-7H-purin-8-one
CID 59309880

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate?
The IUPAC name of 4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate (CID 160979520) is 4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate.
What is the SMILES notation for 4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate?
The canonical SMILES for 4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate is CCOC(=O)COc1cc(Cl)c(-n2c(=O)[nH]c3c(OC)nc(COC)nc32)cc1OCc1c(F)cccc1OC.COCc1nc(Cl)c([N+](=O)[O-])c(OC)n1.
What is the InChIKey of 4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate?
The InChIKey is SZIDARQNIOGHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O8.C7H8ClN3O4/c1-5-38-22(33)13-40-19-9-15(27)17(10-20(19)39-11-14-16(28)7-6-8-18(14)36-3)32-24-23(31-26(32)34)25(37-4)30-21(29-24)12-35-2;1-14-3-4-9-6(8)5(11(12)13)7(10-4)15-2/h6-10H,5,11-13H2,1-4H3,(H,31,34);3H2,1-2H3.
What are the key properties of 4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate?
4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate has a molecular weight of 810.58 g/mol, XLogP of 4.78, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methoxy-2-(methoxymethyl)-5-nitropyrimidine;ethyl 2-[5-chloro-2-[(2-fluoro-6-methoxyphenyl)methoxy]-4-[6-methoxy-2-(methoxymethyl)-8-oxo-7H-purin-9-yl]phenoxy]acetate is sourced from PubChem (CID 160979520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).