tert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate

C16H17N5O5 — CID 66658653

IUPACtert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate
SMILESCn1c(=O)c(C(=O)NCC(=O)OC(C)(C)C)c(O)c2cnc(C#N)nc21
InChIInChI=1S/C16H17N5O5/c1-16(2,3)26-10(22)7-19-14(24)11-12(23)8-6-18-9(5-17)20-13(8)21(4)15(11)25/h6,23H,7H2,1-4H3,(H,19,24)
InChIKeyAWXGTOCQGJFWQR-UHFFFAOYSA-N
MW359.34 g/mol
LogP-0.02
Rot. Bonds3

About tert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate

tert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate (PubChem CID 66658653) has the molecular formula C16H17N5O5 and a molecular weight of 359.34 g/mol. Its IUPAC name is tert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate
PubChem CID66658653
Molecular FormulaC16H17N5O5
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Nametert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate
SMILESCn1c(=O)c(C(=O)NCC(=O)OC(C)(C)C)c(O)c2cnc(C#N)nc21
InChIInChI=1S/C16H17N5O5/c1-16(2,3)26-10(22)7-19-14(24)11-12(23)8-6-18-9(5-17)20-13(8)21(4)15(11)25/h6,23H,7H2,1-4H3,(H,19,24)
InChIKeyAWXGTOCQGJFWQR-UHFFFAOYSA-N
XLogP-0.02
TPSA147.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate with MolForge

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Related Compounds

tert-butyl 2-[(6-cyclopropyl-4-hydroxy-1-methyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]acetate
CID 70665764
2-[(5-hydroxy-8-methyl-7-oxo-2-phenylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetic acid
CID 54741099
tert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate
CID 130297291
tert-butyl 2-[[6-cyano-3-(4-cyanophenyl)-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 130297290
tert-butyl 2-[[7-cyano-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 121246808
2-[(6-cyano-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 59340046
6-(carboxymethylcarbamoyl)-5-hydroxy-8-methyl-7-oxopyrido[2,3-c]pyridazine-3-carboxylic acid
CID 54741065
tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 130297406
tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 130297303
methyl 2-[(4-hydroxy-1,6-dimethyl-2-oxoquinoline-3-carbonyl)amino]acetate
CID 143487152
tert-butyl 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate;ethane
CID 145049494
tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate
CID 22476025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate (CID 66658653) is tert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate is Cn1c(=O)c(C(=O)NCC(=O)OC(C)(C)C)c(O)c2cnc(C#N)nc21.
What is the InChIKey of tert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate?
The InChIKey is AWXGTOCQGJFWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O5/c1-16(2,3)26-10(22)7-19-14(24)11-12(23)8-6-18-9(5-17)20-13(8)21(4)15(11)25/h6,23H,7H2,1-4H3,(H,19,24).
What are the key properties of tert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate?
tert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate has a molecular weight of 359.34 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-cyano-5-hydroxy-8-methyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetate is sourced from PubChem (CID 66658653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).