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

C17H28N4O3 — CID 135865884

IUPACtert-butyl N-[2-(4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate
SMILESCC(C)c1nc2c(c(=O)[nH]1)CCN(CCNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H28N4O3/c1-11(2)14-19-13-10-21(8-6-12(13)15(22)20-14)9-7-18-16(23)24-17(3,4)5/h11H,6-10H2,1-5H3,(H,18,23)(H,19,20,22)
InChIKeyYIRYTLQHXRLNML-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.78
Rot. Bonds4

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

tert-butyl N-[2-(4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate (PubChem CID 135865884) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is tert-butyl N-[2-(4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate
PubChem CID135865884
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Nametert-butyl N-[2-(4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate
SMILESCC(C)c1nc2c(c(=O)[nH]1)CCN(CCNC(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H28N4O3/c1-11(2)14-19-13-10-21(8-6-12(13)15(22)20-14)9-7-18-16(23)24-17(3,4)5/h11H,6-10H2,1-5H3,(H,18,23)(H,19,20,22)
InChIKeyYIRYTLQHXRLNML-UHFFFAOYSA-N
XLogP1.78
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.78
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-(4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate (CID 135865884) is tert-butyl N-[2-(4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate is CC(C)c1nc2c(c(=O)[nH]1)CCN(CCNC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[2-(4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate?
The InChIKey is YIRYTLQHXRLNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-11(2)14-19-13-10-21(8-6-12(13)15(22)20-14)9-7-18-16(23)24-17(3,4)5/h11H,6-10H2,1-5H3,(H,18,23)(H,19,20,22).
What are the key properties of tert-butyl N-[2-(4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate?
tert-butyl N-[2-(4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate has a molecular weight of 336.44 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-oxo-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate is sourced from PubChem (CID 135865884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).