(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate

C19H20Cl2N4O4 — CID 55394010

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1ccc(Cl)c(Cl)c1)n2C
InChIInChI=1S/C19H20Cl2N4O4/c1-3-4-7-25-17-16(18(27)23-19(25)28)24(2)14(22-17)10-29-15(26)9-11-5-6-12(20)13(21)8-11/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,23,27,28)
InChIKeyMQDAPCFIPGVOMJ-UHFFFAOYSA-N
MW439.30 g/mol
LogP2.82
Rot. Bonds7

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate (PubChem CID 55394010) has the molecular formula C19H20Cl2N4O4 and a molecular weight of 439.30 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
PubChem CID55394010
Molecular FormulaC19H20Cl2N4O4
Molecular Weight439.30 g/mol
Exact Mass438.09
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1ccc(Cl)c(Cl)c1)n2C
InChIInChI=1S/C19H20Cl2N4O4/c1-3-4-7-25-17-16(18(27)23-19(25)28)24(2)14(22-17)10-29-15(26)9-11-5-6-12(20)13(21)8-11/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,23,27,28)
InChIKeyMQDAPCFIPGVOMJ-UHFFFAOYSA-N
XLogP2.82
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate (CID 55394010) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1ccc(Cl)c(Cl)c1)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate?
The InChIKey is MQDAPCFIPGVOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O4/c1-3-4-7-25-17-16(18(27)23-19(25)28)24(2)14(22-17)10-29-15(26)9-11-5-6-12(20)13(21)8-11/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,23,27,28).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate has a molecular weight of 439.30 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 55394010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).