N-[4-(3,4-dichlorophenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)acetamide

C20H21Cl2N7O3 — CID 134444428

IUPACN-[4-(3,4-dichlorophenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)acetamide
SMILESCc1c(-c2ccc(Cl)c(Cl)c2)nc(NC(=O)CN2CNc3c2c(=O)n(C)c(=O)n3C)n1C
InChIInChI=1S/C20H21Cl2N7O3/c1-10-15(11-5-6-12(21)13(22)7-11)25-19(26(10)2)24-14(30)8-29-9-23-17-16(29)18(31)28(4)20(32)27(17)3/h5-7,23H,8-9H2,1-4H3,(H,24,25,30)
InChIKeyKDWDZGOLDJETOY-UHFFFAOYSA-N
MW478.34 g/mol
LogP1.93
Rot. Bonds4

About N-[4-(3,4-dichlorophenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)acetamide

N-[4-(3,4-dichlorophenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)acetamide (PubChem CID 134444428) has the molecular formula C20H21Cl2N7O3 and a molecular weight of 478.34 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)acetamide
PubChem CID134444428
Molecular FormulaC20H21Cl2N7O3
Molecular Weight478.34 g/mol
Exact Mass477.11
IUPAC NameN-[4-(3,4-dichlorophenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)acetamide
SMILESCc1c(-c2ccc(Cl)c(Cl)c2)nc(NC(=O)CN2CNc3c2c(=O)n(C)c(=O)n3C)n1C
InChIInChI=1S/C20H21Cl2N7O3/c1-10-15(11-5-6-12(21)13(22)7-11)25-19(26(10)2)24-14(30)8-29-9-23-17-16(29)18(31)28(4)20(32)27(17)3/h5-7,23H,8-9H2,1-4H3,(H,24,25,30)
InChIKeyKDWDZGOLDJETOY-UHFFFAOYSA-N
XLogP1.93
TPSA106.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)acetamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)acetamide (CID 134444428) is N-[4-(3,4-dichlorophenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)acetamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)acetamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)acetamide is Cc1c(-c2ccc(Cl)c(Cl)c2)nc(NC(=O)CN2CNc3c2c(=O)n(C)c(=O)n3C)n1C.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)acetamide?
The InChIKey is KDWDZGOLDJETOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N7O3/c1-10-15(11-5-6-12(21)13(22)7-11)25-19(26(10)2)24-14(30)8-29-9-23-17-16(29)18(31)28(4)20(32)27(17)3/h5-7,23H,8-9H2,1-4H3,(H,24,25,30).
What are the key properties of N-[4-(3,4-dichlorophenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)acetamide?
N-[4-(3,4-dichlorophenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)acetamide has a molecular weight of 478.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-8,9-dihydropurin-7-yl)acetamide is sourced from PubChem (CID 134444428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).