N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide

C21H19N5O3 — CID 57333958

IUPACN-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide
SMILESCn1c(=O)c2c(nc(-c3ccc(NC(=O)c4ccccc4)cc3)n2C)n(C)c1=O
InChIInChI=1S/C21H19N5O3/c1-24-16-18(25(2)21(29)26(3)20(16)28)23-17(24)13-9-11-15(12-10-13)22-19(27)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,22,27)
InChIKeyZMOPRHMQOFJZMP-UHFFFAOYSA-N
MW389.42 g/mol
LogP1.89
Rot. Bonds3

About N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide

N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide (PubChem CID 57333958) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide
PubChem CID57333958
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC NameN-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide
SMILESCn1c(=O)c2c(nc(-c3ccc(NC(=O)c4ccccc4)cc3)n2C)n(C)c1=O
InChIInChI=1S/C21H19N5O3/c1-24-16-18(25(2)21(29)26(3)20(16)28)23-17(24)13-9-11-15(12-10-13)22-19(27)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,22,27)
InChIKeyZMOPRHMQOFJZMP-UHFFFAOYSA-N
XLogP1.89
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
CID 90855996
N-[2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]benzamide
CID 15643349
4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate
CID 59749118
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
1,3,7-trimethyl-8-(6-methyl-3-pyridinyl)purine-2,6-dione
CID 167483189
N-[4-(4-phenylphenyl)phenyl]benzamide
CID 59742294
8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione
CID 154720015
N-[4-(5-benzamido-1-methylbenzimidazol-2-yl)phenyl]benzamide;2-fluoroprop-1-ene;2-methylbut-2-ene
CID 142812885
(4-benzamidophenyl)carbamic acid
CID 18543096
1-[4-(3,7-dimethyl-2,6-dioxopurin-8-yl)phenyl]-3-propan-2-ylurea
CID 72915812
N-[4-(5-methyl-1H-imidazol-4-yl)phenyl]benzamide
CID 110735677
7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione;hydrochloride
CID 70577095

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide?
The IUPAC name of N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide (CID 57333958) is N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide.
What is the SMILES notation for N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide?
The canonical SMILES for N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide is Cn1c(=O)c2c(nc(-c3ccc(NC(=O)c4ccccc4)cc3)n2C)n(C)c1=O.
What is the InChIKey of N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide?
The InChIKey is ZMOPRHMQOFJZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-24-16-18(25(2)21(29)26(3)20(16)28)23-17(24)13-9-11-15(12-10-13)22-19(27)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,22,27).
What are the key properties of N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide?
N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide has a molecular weight of 389.42 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide is sourced from PubChem (CID 57333958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).