methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate

C19H18ClN5O4 — CID 45494670

IUPACmethyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
SMILESCOC(=O)Cn1c(C)cn2c3c(=O)n(Cc4ccc(Cl)cc4)c(=O)n(C)c3nc12
InChIInChI=1S/C19H18ClN5O4/c1-11-8-24-15-16(21-18(24)23(11)10-14(26)29-3)22(2)19(28)25(17(15)27)9-12-4-6-13(20)7-5-12/h4-8H,9-10H2,1-3H3
InChIKeyYXMBWYNMTKNFBU-UHFFFAOYSA-N
MW415.84 g/mol
LogP1.33
Rot. Bonds4

About methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate

methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate (PubChem CID 45494670) has the molecular formula C19H18ClN5O4 and a molecular weight of 415.84 g/mol. Its IUPAC name is methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
PubChem CID45494670
Molecular FormulaC19H18ClN5O4
Molecular Weight415.84 g/mol
Exact Mass415.10
IUPAC Namemethyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
SMILESCOC(=O)Cn1c(C)cn2c3c(=O)n(Cc4ccc(Cl)cc4)c(=O)n(C)c3nc12
InChIInChI=1S/C19H18ClN5O4/c1-11-8-24-15-16(21-18(24)23(11)10-14(26)29-3)22(2)19(28)25(17(15)27)9-12-4-6-13(20)7-5-12/h4-8H,9-10H2,1-3H3
InChIKeyYXMBWYNMTKNFBU-UHFFFAOYSA-N
XLogP1.33
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16623622
methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 6463161
methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 7152023
6-ethyl-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16810087
methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16797990
ethyl 2-[4,7-dimethyl-2-[(2-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16619040
2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 7520727
methyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16618568
6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 4899896
2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610251
6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16615712
6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615246

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate?
The IUPAC name of methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate (CID 45494670) is methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate?
The canonical SMILES for methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate is COC(=O)Cn1c(C)cn2c3c(=O)n(Cc4ccc(Cl)cc4)c(=O)n(C)c3nc12.
What is the InChIKey of methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate?
The InChIKey is YXMBWYNMTKNFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4/c1-11-8-24-15-16(21-18(24)23(11)10-14(26)29-3)22(2)19(28)25(17(15)27)9-12-4-6-13(20)7-5-12/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate?
methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate has a molecular weight of 415.84 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate is sourced from PubChem (CID 45494670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).