tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate

C20H22N4O3 — CID 135577901

IUPACtert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3c2)cc1
InChIInChI=1S/C20H22N4O3/c1-20(2,3)27-18(26)14-8-6-12(7-9-14)4-5-13-10-15-16(22-11-13)23-19(21)24-17(15)25/h6-11H,4-5H2,1-3H3,(H3,21,22,23,24,25)
InChIKeyNJORDERBFZSMGI-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.64
Rot. Bonds4

About tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate

tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate (PubChem CID 135577901) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
PubChem CID135577901
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Nametert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3c2)cc1
InChIInChI=1S/C20H22N4O3/c1-20(2,3)27-18(26)14-8-6-12(7-9-14)4-5-13-10-15-16(22-11-13)23-19(21)24-17(15)25/h6-11H,4-5H2,1-3H3,(H3,21,22,23,24,25)
InChIKeyNJORDERBFZSMGI-UHFFFAOYSA-N
XLogP2.64
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate with MolForge

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Related Compounds

2-amino-6-(2-phenylethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 136679439
tert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate
CID 135433991
N-(6-ethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)-2,2-dimethylpropanamide
CID 154297432
ethyl 4-[4-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)butyl]benzoate
CID 42637306
(2S)-2-[[4-[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135460994
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
CID 57370866
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
CID 135405210
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate
CID 136502411

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate?
The IUPAC name of tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate (CID 135577901) is tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate is CC(C)(C)OC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3c2)cc1.
What is the InChIKey of tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate?
The InChIKey is NJORDERBFZSMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-20(2,3)27-18(26)14-8-6-12(7-9-14)4-5-13-10-15-16(22-11-13)23-19(21)24-17(15)25/h6-11H,4-5H2,1-3H3,(H3,21,22,23,24,25).
What are the key properties of tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate?
tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate has a molecular weight of 366.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoate is sourced from PubChem (CID 135577901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).