6-[2-(3-chloro-2-methylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

C19H21ClN6O2 — CID 16805469

IUPAC6-[2-(3-chloro-2-methylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1c(Cl)cccc1NCCn1c(C)c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C19H21ClN6O2/c1-10-13(20)6-5-7-14(10)21-8-9-25-11(2)12(3)26-15-16(22-18(25)26)24(4)19(28)23-17(15)27/h5-7,21H,8-9H2,1-4H3,(H,23,27,28)
InChIKeyPGZIUMUVEPWPIQ-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.37
Rot. Bonds4

About 6-[2-(3-chloro-2-methylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

6-[2-(3-chloro-2-methylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16805469) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 6-[2-(3-chloro-2-methylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-2-methylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16805469
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name6-[2-(3-chloro-2-methylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1c(Cl)cccc1NCCn1c(C)c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C19H21ClN6O2/c1-10-13(20)6-5-7-14(10)21-8-9-25-11(2)12(3)26-15-16(22-18(25)26)24(4)19(28)23-17(15)27/h5-7,21H,8-9H2,1-4H3,(H,23,27,28)
InChIKeyPGZIUMUVEPWPIQ-UHFFFAOYSA-N
XLogP2.37
TPSA89.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-2-methylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[2-(3-chloro-2-methylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 16805469) is 6-[2-(3-chloro-2-methylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[2-(3-chloro-2-methylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[2-(3-chloro-2-methylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is Cc1c(Cl)cccc1NCCn1c(C)c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc12.
What is the InChIKey of 6-[2-(3-chloro-2-methylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is PGZIUMUVEPWPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-10-13(20)6-5-7-14(10)21-8-9-25-11(2)12(3)26-15-16(22-18(25)26)24(4)19(28)23-17(15)27/h5-7,21H,8-9H2,1-4H3,(H,23,27,28).
What are the key properties of 6-[2-(3-chloro-2-methylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
6-[2-(3-chloro-2-methylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 400.87 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-2-methylanilino)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16805469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).