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

C18H24N6O3 — CID 135865876

IUPACtert-butyl N-[2-(4-oxo-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCc2c(nc(-c3cncnc3)[nH]c2=O)C1
InChIInChI=1S/C18H24N6O3/c1-18(2,3)27-17(26)21-5-7-24-6-4-13-14(10-24)22-15(23-16(13)25)12-8-19-11-20-9-12/h8-9,11H,4-7,10H2,1-3H3,(H,21,26)(H,22,23,25)
InChIKeyPDZPCFPBHBEQIV-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.11
Rot. Bonds4

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

tert-butyl N-[2-(4-oxo-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate (PubChem CID 135865876) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is tert-butyl N-[2-(4-oxo-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-oxo-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate
PubChem CID135865876
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Nametert-butyl N-[2-(4-oxo-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCc2c(nc(-c3cncnc3)[nH]c2=O)C1
InChIInChI=1S/C18H24N6O3/c1-18(2,3)27-17(26)21-5-7-24-6-4-13-14(10-24)22-15(23-16(13)25)12-8-19-11-20-9-12/h8-9,11H,4-7,10H2,1-3H3,(H,21,26)(H,22,23,25)
InChIKeyPDZPCFPBHBEQIV-UHFFFAOYSA-N
XLogP1.11
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-oxo-2-pyrimidin-5-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-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate (CID 135865876) is tert-butyl N-[2-(4-oxo-2-pyrimidin-5-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-pyrimidin-5-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-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCc2c(nc(-c3cncnc3)[nH]c2=O)C1.
What is the InChIKey of tert-butyl N-[2-(4-oxo-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate?
The InChIKey is PDZPCFPBHBEQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-18(2,3)27-17(26)21-5-7-24-6-4-13-14(10-24)22-15(23-16(13)25)12-8-19-11-20-9-12/h8-9,11H,4-7,10H2,1-3H3,(H,21,26)(H,22,23,25).
What are the key properties of tert-butyl N-[2-(4-oxo-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate?
tert-butyl N-[2-(4-oxo-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate has a molecular weight of 372.43 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-oxo-2-pyrimidin-5-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)ethyl]carbamate is sourced from PubChem (CID 135865876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).