1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate

C18H21N5O4 — CID 3043686

IUPAC1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate
SMILESCc1ccnc(C)c1C(=O)OC(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C18H21N5O4/c1-9-7-8-19-10(2)12(9)17(25)27-11(3)14-20-15-13(21(14)4)16(24)23(6)18(26)22(15)5/h7-8,11H,1-6H3
InChIKeyDEAMEAMTJAWKPP-UHFFFAOYSA-N
MW371.40 g/mol
LogP0.90
Rot. Bonds3

About 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate

1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate (PubChem CID 3043686) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate
PubChem CID3043686
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate
SMILESCc1ccnc(C)c1C(=O)OC(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C18H21N5O4/c1-9-7-8-19-10(2)12(9)17(25)27-11(3)14-20-15-13(21(14)4)16(24)23(6)18(26)22(15)5/h7-8,11H,1-6H3
InChIKeyDEAMEAMTJAWKPP-UHFFFAOYSA-N
XLogP0.90
TPSA101.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate?
The IUPAC name of 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate (CID 3043686) is 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate.
What is the SMILES notation for 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate?
The canonical SMILES for 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate is Cc1ccnc(C)c1C(=O)OC(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate?
The InChIKey is DEAMEAMTJAWKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-9-7-8-19-10(2)12(9)17(25)27-11(3)14-20-15-13(21(14)4)16(24)23(6)18(26)22(15)5/h7-8,11H,1-6H3.
What are the key properties of 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate?
1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate has a molecular weight of 371.40 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethyl 2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 3043686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).