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

C22H27N3O — CID 59387380

IUPAC(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccccc2)N=C1N
InChIInChI=1S/C22H27N3O/c1-21(2,3)16-13-11-15(12-14-16)18-19(26)25(5)20(23)24-22(18,4)17-9-7-6-8-10-17/h6-14,18H,1-5H3,(H2,23,24)/t18-,22+/m0/s1
InChIKeyQMGFBQCSBNGODS-PGRDOPGGSA-N
MW349.48 g/mol
LogP3.77
Rot. Bonds2

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

(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one (PubChem CID 59387380) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one
PubChem CID59387380
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccccc2)N=C1N
InChIInChI=1S/C22H27N3O/c1-21(2,3)16-13-11-15(12-14-16)18-19(26)25(5)20(23)24-22(18,4)17-9-7-6-8-10-17/h6-14,18H,1-5H3,(H2,23,24)/t18-,22+/m0/s1
InChIKeyQMGFBQCSBNGODS-PGRDOPGGSA-N
XLogP3.77
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one (CID 59387380) is (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one is CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccccc2)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one?
The InChIKey is QMGFBQCSBNGODS-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H27N3O/c1-21(2,3)16-13-11-15(12-14-16)18-19(26)25(5)20(23)24-22(18,4)17-9-7-6-8-10-17/h6-14,18H,1-5H3,(H2,23,24)/t18-,22+/m0/s1.
What are the key properties of (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one?
(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one has a molecular weight of 349.48 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59387380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).