methyl (2S)-2-[[2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl]amino]-3-methylbutanoate

C21H26N4O5 — CID 136872862

IUPACmethyl (2S)-2-[[2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N1CCc2c(nc(-c3ccc(OC)cc3)[nH]c2=O)C1)C(C)C
InChIInChI=1S/C21H26N4O5/c1-12(2)17(20(27)30-4)23-21(28)25-10-9-15-16(11-25)22-18(24-19(15)26)13-5-7-14(29-3)8-6-13/h5-8,12,17H,9-11H2,1-4H3,(H,23,28)(H,22,24,26)/t17-/m0/s1
InChIKeyZEQPXUFRKGMAFG-KRWDZBQOSA-N
MW414.46 g/mol
LogP1.71
Rot. Bonds5

About methyl (2S)-2-[[2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl]amino]-3-methylbutanoate (PubChem CID 136872862) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl]amino]-3-methylbutanoate
PubChem CID136872862
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Namemethyl (2S)-2-[[2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N1CCc2c(nc(-c3ccc(OC)cc3)[nH]c2=O)C1)C(C)C
InChIInChI=1S/C21H26N4O5/c1-12(2)17(20(27)30-4)23-21(28)25-10-9-15-16(11-25)22-18(24-19(15)26)13-5-7-14(29-3)8-6-13/h5-8,12,17H,9-11H2,1-4H3,(H,23,28)(H,22,24,26)/t17-/m0/s1
InChIKeyZEQPXUFRKGMAFG-KRWDZBQOSA-N
XLogP1.71
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135772166
methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate
CID 39333172
N-[(2S)-3-hydroxy-1-oxo-1-(4-oxo-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)propan-2-yl]acetamide
CID 136883840
6-acetyl-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135542344
2-(4-aminophenyl)-6-[(4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919994
7-[(2R)-5-oxopyrrolidine-2-carbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135990837
7-[(2R)-2-imidazol-1-ylpropanoyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136706442
6-(2-methoxybenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135444035
(2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one
CID 97435799
6-acetyl-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135478590
2-(4-chlorophenyl)-7-[(3,5-dimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865239
2-(4-chlorophenyl)-7-[(2-fluoro-4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864521

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl]amino]-3-methylbutanoate (CID 136872862) is methyl (2S)-2-[[2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)N1CCc2c(nc(-c3ccc(OC)cc3)[nH]c2=O)C1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl]amino]-3-methylbutanoate?
The InChIKey is ZEQPXUFRKGMAFG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-12(2)17(20(27)30-4)23-21(28)25-10-9-15-16(11-25)22-18(24-19(15)26)13-5-7-14(29-3)8-6-13/h5-8,12,17H,9-11H2,1-4H3,(H,23,28)(H,22,24,26)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl]amino]-3-methylbutanoate has a molecular weight of 414.46 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 136872862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).