4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzonitrile

C21H15Cl2N5O3 — CID 5040473

IUPAC4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzonitrile
SMILESCn1c(=O)c2c(nc(Oc3ccc(C#N)cc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C21H15Cl2N5O3/c1-26-18-17(19(29)27(2)21(26)30)28(11-13-5-6-14(22)9-16(13)23)20(25-18)31-15-7-3-12(10-24)4-8-15/h3-9H,11H2,1-2H3
InChIKeyDVWUBKYEHPHBQP-UHFFFAOYSA-N
MW456.29 g/mol
LogP3.45
Rot. Bonds4

About 4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzonitrile

4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzonitrile (PubChem CID 5040473) has the molecular formula C21H15Cl2N5O3 and a molecular weight of 456.29 g/mol. Its IUPAC name is 4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzonitrile
PubChem CID5040473
Molecular FormulaC21H15Cl2N5O3
Molecular Weight456.29 g/mol
Exact Mass455.06
IUPAC Name4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzonitrile
SMILESCn1c(=O)c2c(nc(Oc3ccc(C#N)cc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C21H15Cl2N5O3/c1-26-18-17(19(29)27(2)21(26)30)28(11-13-5-6-14(22)9-16(13)23)20(25-18)31-15-7-3-12(10-24)4-8-15/h3-9H,11H2,1-2H3
InChIKeyDVWUBKYEHPHBQP-UHFFFAOYSA-N
XLogP3.45
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzonitrile?
The IUPAC name of 4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzonitrile (CID 5040473) is 4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzonitrile.
What is the SMILES notation for 4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzonitrile?
The canonical SMILES for 4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzonitrile is Cn1c(=O)c2c(nc(Oc3ccc(C#N)cc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O.
What is the InChIKey of 4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzonitrile?
The InChIKey is DVWUBKYEHPHBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O3/c1-26-18-17(19(29)27(2)21(26)30)28(11-13-5-6-14(22)9-16(13)23)20(25-18)31-15-7-3-12(10-24)4-8-15/h3-9H,11H2,1-2H3.
What are the key properties of 4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzonitrile?
4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzonitrile has a molecular weight of 456.29 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzonitrile is sourced from PubChem (CID 5040473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).