6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C20H24ClN5O3 — CID 78413685

IUPAC6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)N(CCCO)C(=O)N3C)N1c1ccc(C)c(Cl)c1
InChIInChI=1S/C20H24ClN5O3/c1-11-6-7-14(10-15(11)21)25-12(2)13(3)26-16-17(22-19(25)26)23(4)20(29)24(18(16)28)8-5-9-27/h6-7,10,16-17,27H,5,8-9H2,1-4H3
InChIKeyVEWCBSFVDHSOMA-UHFFFAOYSA-N
MW417.90 g/mol
LogP2.36
Rot. Bonds4

About 6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78413685) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is 6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78413685
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Name6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)N(CCCO)C(=O)N3C)N1c1ccc(C)c(Cl)c1
InChIInChI=1S/C20H24ClN5O3/c1-11-6-7-14(10-15(11)21)25-12(2)13(3)26-16-17(22-19(25)26)23(4)20(29)24(18(16)28)8-5-9-27/h6-7,10,16-17,27H,5,8-9H2,1-4H3
InChIKeyVEWCBSFVDHSOMA-UHFFFAOYSA-N
XLogP2.36
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78507931
2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369361
6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74536249
6-(5-chloro-2-methylphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283112
6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281426
ethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
CID 73284396
2-[(4-bromophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280413
2-(2-methoxyethyl)-4,7,8-trimethyl-6-(2-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78368229
2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide
CID 78413710
4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283007
methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 78413709
6-benzyl-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327320

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78413685) is 6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)N(CCCO)C(=O)N3C)N1c1ccc(C)c(Cl)c1.
What is the InChIKey of 6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is VEWCBSFVDHSOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c1-11-6-7-14(10-15(11)21)25-12(2)13(3)26-16-17(22-19(25)26)23(4)20(29)24(18(16)28)8-5-9-27/h6-7,10,16-17,27H,5,8-9H2,1-4H3.
What are the key properties of 6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 417.90 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78413685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).