3-[2-amino-2-(4-tert-butylphenyl)ethyl]pyrimidin-4-one

C16H21N3O — CID 63767962

IUPAC3-[2-amino-2-(4-tert-butylphenyl)ethyl]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(C(N)Cn2cnccc2=O)cc1
InChIInChI=1S/C16H21N3O/c1-16(2,3)13-6-4-12(5-7-13)14(17)10-19-11-18-9-8-15(19)20/h4-9,11,14H,10,17H2,1-3H3
InChIKeyIRZRINSKIJAJDW-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.24
Rot. Bonds3

About 3-[2-amino-2-(4-tert-butylphenyl)ethyl]pyrimidin-4-one

3-[2-amino-2-(4-tert-butylphenyl)ethyl]pyrimidin-4-one (PubChem CID 63767962) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[2-amino-2-(4-tert-butylphenyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-amino-2-(4-tert-butylphenyl)ethyl]pyrimidin-4-one
PubChem CID63767962
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-[2-amino-2-(4-tert-butylphenyl)ethyl]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(C(N)Cn2cnccc2=O)cc1
InChIInChI=1S/C16H21N3O/c1-16(2,3)13-6-4-12(5-7-13)14(17)10-19-11-18-9-8-15(19)20/h4-9,11,14H,10,17H2,1-3H3
InChIKeyIRZRINSKIJAJDW-UHFFFAOYSA-N
XLogP2.24
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-(4-tert-butylphenyl)ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-amino-2-(4-tert-butylphenyl)ethyl]pyrimidin-4-one (CID 63767962) is 3-[2-amino-2-(4-tert-butylphenyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-amino-2-(4-tert-butylphenyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-amino-2-(4-tert-butylphenyl)ethyl]pyrimidin-4-one is CC(C)(C)c1ccc(C(N)Cn2cnccc2=O)cc1.
What is the InChIKey of 3-[2-amino-2-(4-tert-butylphenyl)ethyl]pyrimidin-4-one?
The InChIKey is IRZRINSKIJAJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2,3)13-6-4-12(5-7-13)14(17)10-19-11-18-9-8-15(19)20/h4-9,11,14H,10,17H2,1-3H3.
What are the key properties of 3-[2-amino-2-(4-tert-butylphenyl)ethyl]pyrimidin-4-one?
3-[2-amino-2-(4-tert-butylphenyl)ethyl]pyrimidin-4-one has a molecular weight of 271.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-(4-tert-butylphenyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 63767962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).