tert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate

C18H26N4O4 — CID 90200554

IUPACtert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2cccn2c(=O)n1C1CCOCC1
InChIInChI=1S/C18H26N4O4/c1-12(19-16(23)26-18(2,3)4)15-20-14-6-5-9-21(14)17(24)22(15)13-7-10-25-11-8-13/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,19,23)
InChIKeyHPZUDJUKIKQPSV-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.43
Rot. Bonds3

About tert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate

tert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate (PubChem CID 90200554) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate
PubChem CID90200554
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Nametert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2cccn2c(=O)n1C1CCOCC1
InChIInChI=1S/C18H26N4O4/c1-12(19-16(23)26-18(2,3)4)15-20-14-6-5-9-21(14)17(24)22(15)13-7-10-25-11-8-13/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,19,23)
InChIKeyHPZUDJUKIKQPSV-UHFFFAOYSA-N
XLogP2.43
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
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tert-butyl N-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate (CID 90200554) is tert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nc2cccn2c(=O)n1C1CCOCC1.
What is the InChIKey of tert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate?
The InChIKey is HPZUDJUKIKQPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-12(19-16(23)26-18(2,3)4)15-20-14-6-5-9-21(14)17(24)22(15)13-7-10-25-11-8-13/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,19,23).
What are the key properties of tert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate?
tert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate has a molecular weight of 362.43 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(oxan-4-yl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethyl]carbamate is sourced from PubChem (CID 90200554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).