tert-butyl 2-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate

C17H27N5O3 — CID 135916473

IUPACtert-butyl 2-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2nc(N)[nH]c(=O)c2C1
InChIInChI=1S/C17H27N5O3/c1-17(2,3)25-16(24)22-7-4-5-11(22)9-21-8-6-13-12(10-21)14(23)20-15(18)19-13/h11H,4-10H2,1-3H3,(H3,18,19,20,23)
InChIKeyCWLINBCLFQOBNZ-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.11
Rot. Bonds2

About tert-butyl 2-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 135916473) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is tert-butyl 2-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID135916473
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Nametert-butyl 2-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1CCc2nc(N)[nH]c(=O)c2C1
InChIInChI=1S/C17H27N5O3/c1-17(2,3)25-16(24)22-7-4-5-11(22)9-21-8-6-13-12(10-21)14(23)20-15(18)19-13/h11H,4-10H2,1-3H3,(H3,18,19,20,23)
InChIKeyCWLINBCLFQOBNZ-UHFFFAOYSA-N
XLogP1.11
TPSA104.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate (CID 135916473) is tert-butyl 2-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CN1CCc2nc(N)[nH]c(=O)c2C1.
What is the InChIKey of tert-butyl 2-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is CWLINBCLFQOBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-17(2,3)25-16(24)22-7-4-5-11(22)9-21-8-6-13-12(10-21)14(23)20-15(18)19-13/h11H,4-10H2,1-3H3,(H3,18,19,20,23).
What are the key properties of tert-butyl 2-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 349.44 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-amino-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135916473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).