tert-butyl 2-(methoxymethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate

C14H21N3O4 — CID 175629269

IUPACtert-butyl 2-(methoxymethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCOCc1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)17-6-5-9-10(7-17)15-11(8-20-4)16-12(9)18/h5-8H2,1-4H3,(H,15,16,18)
InChIKeyMOTKTAFLUKKTAO-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.21
Rot. Bonds2

About tert-butyl 2-(methoxymethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-(methoxymethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 175629269) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl 2-(methoxymethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(methoxymethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID175629269
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nametert-butyl 2-(methoxymethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCOCc1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)17-6-5-9-10(7-17)15-11(8-20-4)16-12(9)18/h5-8H2,1-4H3,(H,15,16,18)
InChIKeyMOTKTAFLUKKTAO-UHFFFAOYSA-N
XLogP1.21
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(methoxymethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-(methoxymethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate (CID 175629269) is tert-butyl 2-(methoxymethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(methoxymethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(methoxymethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is COCc1nc2c(c(=O)[nH]1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-(methoxymethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is MOTKTAFLUKKTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)17-6-5-9-10(7-17)15-11(8-20-4)16-12(9)18/h5-8H2,1-4H3,(H,15,16,18).
What are the key properties of tert-butyl 2-(methoxymethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-(methoxymethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(methoxymethyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 175629269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).