ethyl 2-amino-8-methyl-7-oxo-4-propan-2-yloxypteridine-6-carboxylate

C13H17N5O4 — CID 171384635

IUPACethyl 2-amino-8-methyl-7-oxo-4-propan-2-yloxypteridine-6-carboxylate
SMILESCCOC(=O)c1nc2c(OC(C)C)nc(N)nc2n(C)c1=O
InChIInChI=1S/C13H17N5O4/c1-5-21-12(20)8-11(19)18(4)9-7(15-8)10(22-6(2)3)17-13(14)16-9/h6H,5H2,1-4H3,(H2,14,16,17)
InChIKeyBBDYRWLTBBRTLK-UHFFFAOYSA-N
MW307.31 g/mol
LogP0.27
Rot. Bonds4

About ethyl 2-amino-8-methyl-7-oxo-4-propan-2-yloxypteridine-6-carboxylate

ethyl 2-amino-8-methyl-7-oxo-4-propan-2-yloxypteridine-6-carboxylate (PubChem CID 171384635) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is ethyl 2-amino-8-methyl-7-oxo-4-propan-2-yloxypteridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-8-methyl-7-oxo-4-propan-2-yloxypteridine-6-carboxylate
PubChem CID171384635
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Nameethyl 2-amino-8-methyl-7-oxo-4-propan-2-yloxypteridine-6-carboxylate
SMILESCCOC(=O)c1nc2c(OC(C)C)nc(N)nc2n(C)c1=O
InChIInChI=1S/C13H17N5O4/c1-5-21-12(20)8-11(19)18(4)9-7(15-8)10(22-6(2)3)17-13(14)16-9/h6H,5H2,1-4H3,(H2,14,16,17)
InChIKeyBBDYRWLTBBRTLK-UHFFFAOYSA-N
XLogP0.27
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-8-methyl-7-oxo-4-propan-2-yloxypteridine-6-carboxylate?
The IUPAC name of ethyl 2-amino-8-methyl-7-oxo-4-propan-2-yloxypteridine-6-carboxylate (CID 171384635) is ethyl 2-amino-8-methyl-7-oxo-4-propan-2-yloxypteridine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-8-methyl-7-oxo-4-propan-2-yloxypteridine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-8-methyl-7-oxo-4-propan-2-yloxypteridine-6-carboxylate is CCOC(=O)c1nc2c(OC(C)C)nc(N)nc2n(C)c1=O.
What is the InChIKey of ethyl 2-amino-8-methyl-7-oxo-4-propan-2-yloxypteridine-6-carboxylate?
The InChIKey is BBDYRWLTBBRTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-5-21-12(20)8-11(19)18(4)9-7(15-8)10(22-6(2)3)17-13(14)16-9/h6H,5H2,1-4H3,(H2,14,16,17).
What are the key properties of ethyl 2-amino-8-methyl-7-oxo-4-propan-2-yloxypteridine-6-carboxylate?
ethyl 2-amino-8-methyl-7-oxo-4-propan-2-yloxypteridine-6-carboxylate has a molecular weight of 307.31 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-8-methyl-7-oxo-4-propan-2-yloxypteridine-6-carboxylate is sourced from PubChem (CID 171384635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).