Tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate

Name: Tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₇N₃O₂ — CID 153394118

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate

SMILESCC(C)(C)OC(=O)N1CC=C(c2ncccn2)C1

InChIInChI=1S/C13H17N3O2/c1-13(2,3)18-12(17)16-8-5-10(9-16)11-14-6-4-7-15-11/h4-7H,8-9H2,1-3H3

InChIKeySMQKUTBJELXKFR-UHFFFAOYSA-N

MW247.30 g/mol

LogP2.11

Rot. Bonds1

About Tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate

Tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 153394118) has the molecular formula C₁₃H₁₇N₃O₂ and a molecular weight of 247.30 g/mol. Its IUPAC name is tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Name	Tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
PubChem CID	153394118
Molecular Formula	C₁₃H₁₇N₃O₂
Molecular Weight	247.30 g/mol
Exact Mass	247.13
IUPAC Name	tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
SMILES	CC(C)(C)OC(=O)N1CC=C(c2ncccn2)C1
InChI	InChI=1S/C13H17N3O2/c1-13(2,3)18-12(17)16-8-5-10(9-16)11-14-6-4-7-15-11/h4-7H,8-9H2,1-3H3
InChIKey	SMQKUTBJELXKFR-UHFFFAOYSA-N
XLogP	2.11
TPSA	55.32 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	1
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	247.30
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate?

The IUPAC name of Tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate (CID 153394118) is tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate.

What is the SMILES notation for Tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate?

The canonical SMILES for Tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ncccn2)C1.

What is the InChIKey of Tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate?

The InChIKey is SMQKUTBJELXKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-13(2,3)18-12(17)16-8-5-10(9-16)11-14-6-4-7-15-11/h4-7H,8-9H2,1-3H3.

What are the key properties of Tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate?

Tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 247.30 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 153394118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 153394118 — identifiers, structure, computed properties (public domain)

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