tert-butyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C23H27N5O4 — CID 59415047

About tert-butyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59415047) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 59415047
• Molecular Formula: C23H27N5O4
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.21
• IUPAC Name: tert-butyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: Cc1nnc(C(c2ccccc2)n2c(C)nc3c(c2=O)CCN(C(=O)OC(C)(C)C)C3)o1
• InChI: InChI=1S/C23H27N5O4/c1-14-24-18-13-27(22(30)32-23(3,4)5)12-11-17(18)21(29)28(14)19(16-9-7-6-8-10-16)20-26-25-15(2)31-20/h6-10,19H,11-13H2,1-5H3
• InChIKey: QMLXJTXGNMWEBP-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 103.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59415047) is tert-butyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nnc(C(c2ccccc2)n2c(C)nc3c(c2=O)CCN(C(=O)OC(C)(C)C)C3)o1.

What is the InChIKey of tert-butyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is QMLXJTXGNMWEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-14-24-18-13-27(22(30)32-23(3,4)5)12-11-17(18)21(29)28(14)19(16-9-7-6-8-10-16)20-26-25-15(2)31-20/h6-10,19H,11-13H2,1-5H3.

What are the key properties of tert-butyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59415047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).