tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate

C13H17N3O2 — CID 139553316

IUPACtert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccncn2)C1
InChIInChI=1S/C13H17N3O2/c1-13(2,3)18-12(17)16-7-5-10(8-16)11-4-6-14-9-15-11/h4-6,9H,7-8H2,1-3H3
InChIKeyVNYKFOKZCFZHBE-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.11
Rot. Bonds1

About tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 139553316) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
PubChem CID139553316
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nametert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccncn2)C1
InChIInChI=1S/C13H17N3O2/c1-13(2,3)18-12(17)16-7-5-10(8-16)11-4-6-14-9-15-11/h4-6,9H,7-8H2,1-3H3
InChIKeyVNYKFOKZCFZHBE-UHFFFAOYSA-N
XLogP2.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 3-[4-(hydroxymethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 166114163
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 3-[6-(trifluoromethyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 142599651
methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]pyrazine-2-carboxylate
CID 175987708
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 139390065
tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate
CID 141408514
tert-butyl 5-(5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 178084020
tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155258258
tert-butyl 3-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155287903
tert-butyl 3-[6-methyl-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 168965559

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate (CID 139553316) is tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccncn2)C1.
What is the InChIKey of tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is VNYKFOKZCFZHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-13(2,3)18-12(17)16-7-5-10(8-16)11-4-6-14-9-15-11/h4-6,9H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-pyrimidin-4-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-4-yl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 139553316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).