tert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate

C21H27N3O3 — CID 135433991

IUPACtert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCCC2CCc3nc(N)[nH]c(=O)c32)cc1
InChIInChI=1S/C21H27N3O3/c1-21(2,3)27-19(26)15-9-7-13(8-10-15)5-4-6-14-11-12-16-17(14)18(25)24-20(22)23-16/h7-10,14H,4-6,11-12H2,1-3H3,(H3,22,23,24,25)
InChIKeyPEKRUQAHXRTAGY-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.36
Rot. Bonds5

About tert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate

tert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate (PubChem CID 135433991) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is tert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate
PubChem CID135433991
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nametert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCCC2CCc3nc(N)[nH]c(=O)c32)cc1
InChIInChI=1S/C21H27N3O3/c1-21(2,3)27-19(26)15-9-7-13(8-10-15)5-4-6-14-11-12-16-17(14)18(25)24-20(22)23-16/h7-10,14H,4-6,11-12H2,1-3H3,(H3,22,23,24,25)
InChIKeyPEKRUQAHXRTAGY-UHFFFAOYSA-N
XLogP3.36
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate?
The IUPAC name of tert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate (CID 135433991) is tert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate.
What is the SMILES notation for tert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate?
The canonical SMILES for tert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate is CC(C)(C)OC(=O)c1ccc(CCCC2CCc3nc(N)[nH]c(=O)c32)cc1.
What is the InChIKey of tert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate?
The InChIKey is PEKRUQAHXRTAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-21(2,3)27-19(26)15-9-7-13(8-10-15)5-4-6-14-11-12-16-17(14)18(25)24-20(22)23-16/h7-10,14H,4-6,11-12H2,1-3H3,(H3,22,23,24,25).
What are the key properties of tert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate?
tert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate has a molecular weight of 369.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoate is sourced from PubChem (CID 135433991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).