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

C21H27N3O4 — CID 59415022

IUPACtert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(CO)c1ccccc1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H27N3O4/c1-14-22-17-12-23(20(27)28-21(2,3)4)11-10-16(17)19(26)24(14)18(13-25)15-8-6-5-7-9-15/h5-9,18,25H,10-13H2,1-4H3
InChIKeyDPHWOPJYEVSUJM-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.43
Rot. Bonds3

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

tert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59415022) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID59415022
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nametert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(CO)c1ccccc1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H27N3O4/c1-14-22-17-12-23(20(27)28-21(2,3)4)11-10-16(17)19(26)24(14)18(13-25)15-8-6-5-7-9-15/h5-9,18,25H,10-13H2,1-4H3
InChIKeyDPHWOPJYEVSUJM-UHFFFAOYSA-N
XLogP2.43
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

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
tert-butyl 3-benzhydryl-2-ethyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25098296
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
tert-butyl 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415240
(4-methylphenyl) 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59414957
tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxopiperazine-1-carboxylate
CID 11045432
2-ethylhexyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25097743
tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59314843
3-benzhydryl-7-[2-(4-tert-butylphenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415020
2-methyl-3-(1-phenylpentyl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 25094910
(4-nitrophenyl)methyl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415206
3-benzhydryl-7-(furan-2-carbonyl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 59415067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59415022) is tert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)n1C(CO)c1ccccc1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is DPHWOPJYEVSUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14-22-17-12-23(20(27)28-21(2,3)4)11-10-16(17)19(26)24(14)18(13-25)15-8-6-5-7-9-15/h5-9,18,25H,10-13H2,1-4H3.
What are the key properties of tert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-hydroxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59415022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).