tert-butyl 5-(4-aminobut-1-enyl)-4H-pyrimidine-3-carboxylate

C13H21N3O2 — CID 57238708

IUPACtert-butyl 5-(4-aminobut-1-enyl)-4H-pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C=NC=C(C=CCCN)C1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-9-11(8-15-10-16)6-4-5-7-14/h4,6,8,10H,5,7,9,14H2,1-3H3
InChIKeyILEPPEHBAYGFGD-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.05
Rot. Bonds3

About tert-butyl 5-(4-aminobut-1-enyl)-4H-pyrimidine-3-carboxylate

tert-butyl 5-(4-aminobut-1-enyl)-4H-pyrimidine-3-carboxylate (PubChem CID 57238708) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 5-(4-aminobut-1-enyl)-4H-pyrimidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-aminobut-1-enyl)-4H-pyrimidine-3-carboxylate
PubChem CID57238708
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nametert-butyl 5-(4-aminobut-1-enyl)-4H-pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C=NC=C(C=CCCN)C1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-9-11(8-15-10-16)6-4-5-7-14/h4,6,8,10H,5,7,9,14H2,1-3H3
InChIKeyILEPPEHBAYGFGD-UHFFFAOYSA-N
XLogP2.05
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-aminobut-1-enyl)-4H-pyrimidine-3-carboxylate?
The IUPAC name of tert-butyl 5-(4-aminobut-1-enyl)-4H-pyrimidine-3-carboxylate (CID 57238708) is tert-butyl 5-(4-aminobut-1-enyl)-4H-pyrimidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-aminobut-1-enyl)-4H-pyrimidine-3-carboxylate?
The canonical SMILES for tert-butyl 5-(4-aminobut-1-enyl)-4H-pyrimidine-3-carboxylate is CC(C)(C)OC(=O)N1C=NC=C(C=CCCN)C1.
What is the InChIKey of tert-butyl 5-(4-aminobut-1-enyl)-4H-pyrimidine-3-carboxylate?
The InChIKey is ILEPPEHBAYGFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-9-11(8-15-10-16)6-4-5-7-14/h4,6,8,10H,5,7,9,14H2,1-3H3.
What are the key properties of tert-butyl 5-(4-aminobut-1-enyl)-4H-pyrimidine-3-carboxylate?
tert-butyl 5-(4-aminobut-1-enyl)-4H-pyrimidine-3-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-aminobut-1-enyl)-4H-pyrimidine-3-carboxylate is sourced from PubChem (CID 57238708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).