tert-butyl N-[2-(2-tert-butyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate

C18H30N4O3 — CID 135865885

IUPACtert-butyl N-[2-(2-tert-butyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCc2c(nc(C(C)(C)C)[nH]c2=O)C1
InChIInChI=1S/C18H30N4O3/c1-17(2,3)15-20-13-11-22(9-7-12(13)14(23)21-15)10-8-19-16(24)25-18(4,5)6/h7-11H2,1-6H3,(H,19,24)(H,20,21,23)
InChIKeyONQRCSXRSUWOPY-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.95
Rot. Bonds3

About tert-butyl N-[2-(2-tert-butyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate

tert-butyl N-[2-(2-tert-butyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate (PubChem CID 135865885) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl N-[2-(2-tert-butyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-tert-butyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate
PubChem CID135865885
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Nametert-butyl N-[2-(2-tert-butyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCc2c(nc(C(C)(C)C)[nH]c2=O)C1
InChIInChI=1S/C18H30N4O3/c1-17(2,3)15-20-13-11-22(9-7-12(13)14(23)21-15)10-8-19-16(24)25-18(4,5)6/h7-11H2,1-6H3,(H,19,24)(H,20,21,23)
InChIKeyONQRCSXRSUWOPY-UHFFFAOYSA-N
XLogP1.95
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-tert-butyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-tert-butyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate (CID 135865885) is tert-butyl N-[2-(2-tert-butyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-tert-butyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-tert-butyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCc2c(nc(C(C)(C)C)[nH]c2=O)C1.
What is the InChIKey of tert-butyl N-[2-(2-tert-butyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate?
The InChIKey is ONQRCSXRSUWOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-17(2,3)15-20-13-11-22(9-7-12(13)14(23)21-15)10-8-19-16(24)25-18(4,5)6/h7-11H2,1-6H3,(H,19,24)(H,20,21,23).
What are the key properties of tert-butyl N-[2-(2-tert-butyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate?
tert-butyl N-[2-(2-tert-butyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate has a molecular weight of 350.46 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-tert-butyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate is sourced from PubChem (CID 135865885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).