4-amino-1-tert-butyl-5-chloropyrimidin-2-one

C8H12ClN3O — CID 170213471

IUPAC4-amino-1-tert-butyl-5-chloropyrimidin-2-one
SMILESCC(C)(C)n1cc(Cl)c(N)nc1=O
InChIInChI=1S/C8H12ClN3O/c1-8(2,3)12-4-5(9)6(10)11-7(12)13/h4H,1-3H3,(H2,10,11,13)
InChIKeyLVNUMLZVJRBIHL-UHFFFAOYSA-N
MW201.66 g/mol
LogP1.23
Rot. Bonds

About 4-amino-1-tert-butyl-5-chloropyrimidin-2-one

4-amino-1-tert-butyl-5-chloropyrimidin-2-one (PubChem CID 170213471) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 4-amino-1-tert-butyl-5-chloropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-tert-butyl-5-chloropyrimidin-2-one
PubChem CID170213471
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name4-amino-1-tert-butyl-5-chloropyrimidin-2-one
SMILESCC(C)(C)n1cc(Cl)c(N)nc1=O
InChIInChI=1S/C8H12ClN3O/c1-8(2,3)12-4-5(9)6(10)11-7(12)13/h4H,1-3H3,(H2,10,11,13)
InChIKeyLVNUMLZVJRBIHL-UHFFFAOYSA-N
XLogP1.23
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-tert-butyl-5-chloropyrimidin-2-one?
The IUPAC name of 4-amino-1-tert-butyl-5-chloropyrimidin-2-one (CID 170213471) is 4-amino-1-tert-butyl-5-chloropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-tert-butyl-5-chloropyrimidin-2-one?
The canonical SMILES for 4-amino-1-tert-butyl-5-chloropyrimidin-2-one is CC(C)(C)n1cc(Cl)c(N)nc1=O.
What is the InChIKey of 4-amino-1-tert-butyl-5-chloropyrimidin-2-one?
The InChIKey is LVNUMLZVJRBIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-8(2,3)12-4-5(9)6(10)11-7(12)13/h4H,1-3H3,(H2,10,11,13).
What are the key properties of 4-amino-1-tert-butyl-5-chloropyrimidin-2-one?
4-amino-1-tert-butyl-5-chloropyrimidin-2-one has a molecular weight of 201.66 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-tert-butyl-5-chloropyrimidin-2-one is sourced from PubChem (CID 170213471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).