(5R,6S)-2-amino-3,6-dimethyl-6-phenyl-5-prop-2-enyl-5H-pyrimidin-4-one

C15H19N3O — CID 89115923

IUPAC(5R,6S)-2-amino-3,6-dimethyl-6-phenyl-5-prop-2-enyl-5H-pyrimidin-4-one
SMILESC=CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1ccccc1
InChIInChI=1S/C15H19N3O/c1-4-8-12-13(19)18(3)14(16)17-15(12,2)11-9-6-5-7-10-11/h4-7,9-10,12H,1,8H2,2-3H3,(H2,16,17)/t12-,15+/m0/s1
InChIKeyQJQJNTQODQFCKC-SWLSCSKDSA-N
MW257.34 g/mol
LogP1.88
Rot. Bonds3

About (5R,6S)-2-amino-3,6-dimethyl-6-phenyl-5-prop-2-enyl-5H-pyrimidin-4-one

(5R,6S)-2-amino-3,6-dimethyl-6-phenyl-5-prop-2-enyl-5H-pyrimidin-4-one (PubChem CID 89115923) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is (5R,6S)-2-amino-3,6-dimethyl-6-phenyl-5-prop-2-enyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-3,6-dimethyl-6-phenyl-5-prop-2-enyl-5H-pyrimidin-4-one
PubChem CID89115923
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name(5R,6S)-2-amino-3,6-dimethyl-6-phenyl-5-prop-2-enyl-5H-pyrimidin-4-one
SMILESC=CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1ccccc1
InChIInChI=1S/C15H19N3O/c1-4-8-12-13(19)18(3)14(16)17-15(12,2)11-9-6-5-7-10-11/h4-7,9-10,12H,1,8H2,2-3H3,(H2,16,17)/t12-,15+/m0/s1
InChIKeyQJQJNTQODQFCKC-SWLSCSKDSA-N
XLogP1.88
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-3,6-dimethyl-6-phenyl-5-prop-2-enyl-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-3,6-dimethyl-6-phenyl-5-prop-2-enyl-5H-pyrimidin-4-one (CID 89115923) is (5R,6S)-2-amino-3,6-dimethyl-6-phenyl-5-prop-2-enyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-3,6-dimethyl-6-phenyl-5-prop-2-enyl-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-3,6-dimethyl-6-phenyl-5-prop-2-enyl-5H-pyrimidin-4-one is C=CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1ccccc1.
What is the InChIKey of (5R,6S)-2-amino-3,6-dimethyl-6-phenyl-5-prop-2-enyl-5H-pyrimidin-4-one?
The InChIKey is QJQJNTQODQFCKC-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H19N3O/c1-4-8-12-13(19)18(3)14(16)17-15(12,2)11-9-6-5-7-10-11/h4-7,9-10,12H,1,8H2,2-3H3,(H2,16,17)/t12-,15+/m0/s1.
What are the key properties of (5R,6S)-2-amino-3,6-dimethyl-6-phenyl-5-prop-2-enyl-5H-pyrimidin-4-one?
(5R,6S)-2-amino-3,6-dimethyl-6-phenyl-5-prop-2-enyl-5H-pyrimidin-4-one has a molecular weight of 257.34 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-3,6-dimethyl-6-phenyl-5-prop-2-enyl-5H-pyrimidin-4-one is sourced from PubChem (CID 89115923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).