tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C23H30N4O3 — CID 59415240

IUPACtert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(N)n(C(c3ccccc3)C3CCC3)c2=O)C1
InChIInChI=1S/C23H30N4O3/c1-23(2,3)30-22(29)26-13-12-17-18(14-26)25-21(24)27(20(17)28)19(16-10-7-11-16)15-8-5-4-6-9-15/h4-6,8-9,16,19H,7,10-14H2,1-3H3,(H2,24,25)
InChIKeyAYZXVVIQPHFRCN-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59415240) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID59415240
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nametert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(N)n(C(c3ccccc3)C3CCC3)c2=O)C1
InChIInChI=1S/C23H30N4O3/c1-23(2,3)30-22(29)26-13-12-17-18(14-26)25-21(24)27(20(17)28)19(16-10-7-11-16)15-8-5-4-6-9-15/h4-6,8-9,16,19H,7,10-14H2,1-3H3,(H2,24,25)
InChIKeyAYZXVVIQPHFRCN-UHFFFAOYSA-N
XLogP3.51
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methylsulfanyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415342
tert-butyl 3-benzhydryl-2-ethyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25098296
tert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415022
1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415226
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
(2,2-difluorocyclopropyl)methyl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415386
tert-butyl 3-[3-(3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]piperidine-1-carboxylate
CID 59414954
1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-[di(cyclobutyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59414922
[4-(trifluoromethyl)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25096223
methyl 2-amino-3-benzhydryl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59314689
[4-(trifluoromethyl)cyclohexyl] 2-amino-4-oxo-3-(3,3,3-trifluoro-1-phenylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59414981
3-benzhydryl-7-(2-cyclopentyl-2-phenylacetyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59415240) is tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc(N)n(C(c3ccccc3)C3CCC3)c2=O)C1.
What is the InChIKey of tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is AYZXVVIQPHFRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-23(2,3)30-22(29)26-13-12-17-18(14-26)25-21(24)27(20(17)28)19(16-10-7-11-16)15-8-5-4-6-9-15/h4-6,8-9,16,19H,7,10-14H2,1-3H3,(H2,24,25).
What are the key properties of tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59415240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).