tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C18H22N4O2 — CID 45106267

IUPACtert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(Nc3ccccc3)ncc2C1
InChIInChI=1S/C18H22N4O2/c1-18(2,3)24-17(23)22-10-9-15-13(12-22)11-19-16(21-15)20-14-7-5-4-6-8-14/h4-8,11H,9-10,12H2,1-3H3,(H,19,20,21)
InChIKeyGAAXKFLIVUDFPH-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.51
Rot. Bonds2

About tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 45106267) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID45106267
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Nametert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(Nc3ccccc3)ncc2C1
InChIInChI=1S/C18H22N4O2/c1-18(2,3)24-17(23)22-10-9-15-13(12-22)11-19-16(21-15)20-14-7-5-4-6-8-14/h4-8,11H,9-10,12H2,1-3H3,(H,19,20,21)
InChIKeyGAAXKFLIVUDFPH-UHFFFAOYSA-N
XLogP3.51
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 45106267) is tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(Nc3ccccc3)ncc2C1.
What is the InChIKey of tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is GAAXKFLIVUDFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-18(2,3)24-17(23)22-10-9-15-13(12-22)11-19-16(21-15)20-14-7-5-4-6-8-14/h4-8,11H,9-10,12H2,1-3H3,(H,19,20,21).
What are the key properties of tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 45106267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).