6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C18H21ClN6O2 — CID 74757225

IUPAC6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCNc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H21ClN6O2/c1-10-4-5-12(8-13(10)19)20-6-7-24-11(2)9-25-14-15(21-17(24)25)23(3)18(27)22-16(14)26/h4-5,8-9,14-15,20H,6-7H2,1-3H3,(H,22,26,27)
InChIKeyKWEPRUMUSAPNRE-UHFFFAOYSA-N
MW388.86 g/mol
LogP1.79
Rot. Bonds4

About 6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 74757225) has the molecular formula C18H21ClN6O2 and a molecular weight of 388.86 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID74757225
Molecular FormulaC18H21ClN6O2
Molecular Weight388.86 g/mol
Exact Mass388.14
IUPAC Name6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCNc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H21ClN6O2/c1-10-4-5-12(8-13(10)19)20-6-7-24-11(2)9-25-14-15(21-17(24)25)23(3)18(27)22-16(14)26/h4-5,8-9,14-15,20H,6-7H2,1-3H3,(H,22,26,27)
InChIKeyKWEPRUMUSAPNRE-UHFFFAOYSA-N
XLogP1.79
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

6-(3-chloropropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73435681
3-chloro-4-methyl-N-(2-piperidin-1-ylethyl)aniline
CID 54807377
3-chloro-4-methyl-N-(2-pyrazol-1-ylethyl)aniline
CID 61491572
3-chloro-4-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 64553780
2-(3-chloro-4-methylanilino)ethanesulfonamide
CID 114384702
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290
3-chloro-4-methyl-N-(2-morpholin-4-ylethyl)aniline
CID 28568493
N'-(3-chloro-4-methylphenyl)butane-1,4-diamine
CID 94256638
1-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 58945958
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 2666329
3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66118692
2-[(3-chloro-4-methylanilino)methyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2925900

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 74757225) is 6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCNc1ccc(C)c(Cl)c1.
What is the InChIKey of 6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is KWEPRUMUSAPNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O2/c1-10-4-5-12(8-13(10)19)20-6-7-24-11(2)9-25-14-15(21-17(24)25)23(3)18(27)22-16(14)26/h4-5,8-9,14-15,20H,6-7H2,1-3H3,(H,22,26,27).
What are the key properties of 6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 388.86 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-methylanilino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 74757225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).