6-butyl-7-(2-chlorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione

C18H18ClN5O2 — CID 71547115

IUPAC6-butyl-7-(2-chlorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCn1c(-c2ccccc2Cl)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C18H18ClN5O2/c1-3-4-9-23-13(11-7-5-6-8-12(11)19)10-24-14-15(20-17(23)24)22(2)18(26)21-16(14)25/h5-8,10H,3-4,9H2,1-2H3,(H,21,25,26)
InChIKeyBTQRVKVBNPVBAC-UHFFFAOYSA-N
MW371.83 g/mol
LogP2.80
Rot. Bonds4

About 6-butyl-7-(2-chlorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione

6-butyl-7-(2-chlorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 71547115) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 6-butyl-7-(2-chlorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-butyl-7-(2-chlorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione
PubChem CID71547115
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name6-butyl-7-(2-chlorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCn1c(-c2ccccc2Cl)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C18H18ClN5O2/c1-3-4-9-23-13(11-7-5-6-8-12(11)19)10-24-14-15(20-17(23)24)22(2)18(26)21-16(14)25/h5-8,10H,3-4,9H2,1-2H3,(H,21,25,26)
InChIKeyBTQRVKVBNPVBAC-UHFFFAOYSA-N
XLogP2.80
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-7-(2-chlorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-butyl-7-(2-chlorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione (CID 71547115) is 6-butyl-7-(2-chlorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-butyl-7-(2-chlorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-butyl-7-(2-chlorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione is CCCCn1c(-c2ccccc2Cl)cn2c3c(=O)[nH]c(=O)n(C)c3nc12.
What is the InChIKey of 6-butyl-7-(2-chlorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is BTQRVKVBNPVBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-3-4-9-23-13(11-7-5-6-8-12(11)19)10-24-14-15(20-17(23)24)22(2)18(26)21-16(14)25/h5-8,10H,3-4,9H2,1-2H3,(H,21,25,26).
What are the key properties of 6-butyl-7-(2-chlorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione?
6-butyl-7-(2-chlorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 371.83 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-7-(2-chlorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 71547115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).