2-[(2-chlorophenyl)methyl]-4-methyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C21H18ClN5O2 — CID 3663430

IUPAC2-[(2-chlorophenyl)methyl]-4-methyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c1nc1n2CCN1c1ccccc1
InChIInChI=1S/C21H18ClN5O2/c1-24-18-17(19(28)27(21(24)29)13-14-7-5-6-10-16(14)22)26-12-11-25(20(26)23-18)15-8-3-2-4-9-15/h2-10H,11-13H2,1H3
InChIKeyNBLLCEQLGPTRHN-UHFFFAOYSA-N
MW407.86 g/mol
LogP2.75
Rot. Bonds3

About 2-[(2-chlorophenyl)methyl]-4-methyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

2-[(2-chlorophenyl)methyl]-4-methyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 3663430) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-4-methyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-4-methyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID3663430
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name2-[(2-chlorophenyl)methyl]-4-methyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c1nc1n2CCN1c1ccccc1
InChIInChI=1S/C21H18ClN5O2/c1-24-18-17(19(28)27(21(24)29)13-14-7-5-6-10-16(14)22)26-12-11-25(20(26)23-18)15-8-3-2-4-9-15/h2-10H,11-13H2,1H3
InChIKeyNBLLCEQLGPTRHN-UHFFFAOYSA-N
XLogP2.75
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-4-methyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-4-methyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 3663430) is 2-[(2-chlorophenyl)methyl]-4-methyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-4-methyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-4-methyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c1nc1n2CCN1c1ccccc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-4-methyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is NBLLCEQLGPTRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-24-18-17(19(28)27(21(24)29)13-14-7-5-6-10-16(14)22)26-12-11-25(20(26)23-18)15-8-3-2-4-9-15/h2-10H,11-13H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methyl]-4-methyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
2-[(2-chlorophenyl)methyl]-4-methyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 407.86 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-4-methyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3663430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).