tert-butyl 2-phenyl-5,6-dihydro-4H-pyrimidine-1-carboxylate

C15H20N2O2 — CID 71814999

IUPACtert-butyl 2-phenyl-5,6-dihydro-4H-pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN=C1c1ccccc1
InChIInChI=1S/C15H20N2O2/c1-15(2,3)19-14(18)17-11-7-10-16-13(17)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyBHIDYSDDEHERMI-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.07
Rot. Bonds1

About tert-butyl 2-phenyl-5,6-dihydro-4H-pyrimidine-1-carboxylate

tert-butyl 2-phenyl-5,6-dihydro-4H-pyrimidine-1-carboxylate (PubChem CID 71814999) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is tert-butyl 2-phenyl-5,6-dihydro-4H-pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-phenyl-5,6-dihydro-4H-pyrimidine-1-carboxylate
PubChem CID71814999
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Nametert-butyl 2-phenyl-5,6-dihydro-4H-pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN=C1c1ccccc1
InChIInChI=1S/C15H20N2O2/c1-15(2,3)19-14(18)17-11-7-10-16-13(17)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3
InChIKeyBHIDYSDDEHERMI-UHFFFAOYSA-N
XLogP3.07
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-phenyl-5,6-dihydro-4H-pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 2-phenyl-5,6-dihydro-4H-pyrimidine-1-carboxylate (CID 71814999) is tert-butyl 2-phenyl-5,6-dihydro-4H-pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-phenyl-5,6-dihydro-4H-pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-phenyl-5,6-dihydro-4H-pyrimidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCN=C1c1ccccc1.
What is the InChIKey of tert-butyl 2-phenyl-5,6-dihydro-4H-pyrimidine-1-carboxylate?
The InChIKey is BHIDYSDDEHERMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-15(2,3)19-14(18)17-11-7-10-16-13(17)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-phenyl-5,6-dihydro-4H-pyrimidine-1-carboxylate?
tert-butyl 2-phenyl-5,6-dihydro-4H-pyrimidine-1-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-phenyl-5,6-dihydro-4H-pyrimidine-1-carboxylate is sourced from PubChem (CID 71814999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).