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

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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).