(2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate

C11H13N3O2 — CID 2726949

IUPAC(2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate
SMILESCNC(=O)OC(C)(C)C#Cc1cncnc1
InChIInChI=1S/C11H13N3O2/c1-11(2,16-10(15)12-3)5-4-9-6-13-8-14-7-9/h6-8H,1-3H3,(H,12,15)
InChIKeyRGIRDSDMIAPGCQ-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.96
Rot. Bonds1

About (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate

(2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate (PubChem CID 2726949) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate.

Molecular Properties

Compound Name(2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate
PubChem CID2726949
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name(2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate
SMILESCNC(=O)OC(C)(C)C#Cc1cncnc1
InChIInChI=1S/C11H13N3O2/c1-11(2,16-10(15)12-3)5-4-9-6-13-8-14-7-9/h6-8H,1-3H3,(H,12,15)
InChIKeyRGIRDSDMIAPGCQ-UHFFFAOYSA-N
XLogP0.96
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate?
The IUPAC name of (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate (CID 2726949) is (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate.
What is the SMILES notation for (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate?
The canonical SMILES for (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate is CNC(=O)OC(C)(C)C#Cc1cncnc1.
What is the InChIKey of (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate?
The InChIKey is RGIRDSDMIAPGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-11(2,16-10(15)12-3)5-4-9-6-13-8-14-7-9/h6-8H,1-3H3,(H,12,15).
What are the key properties of (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate?
(2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate has a molecular weight of 219.24 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate is sourced from PubChem (CID 2726949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).