(5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one

C23H21BrN4O — CID 89005204

IUPAC(5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(-c3ccccc3)cc2)[C@@](C)(c2ccnc(Br)c2)N=C1N
InChIInChI=1S/C23H21BrN4O/c1-23(18-12-13-26-19(24)14-18)20(21(29)28(2)22(25)27-23)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,20H,1-2H3,(H2,25,27)/t20-,23-/m1/s1
InChIKeyDCYVGAAWSQIRAT-NFBKMPQASA-N
MW449.35 g/mol
LogP4.30
Rot. Bonds3

About (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one

(5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one (PubChem CID 89005204) has the molecular formula C23H21BrN4O and a molecular weight of 449.35 g/mol. Its IUPAC name is (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one
PubChem CID89005204
Molecular FormulaC23H21BrN4O
Molecular Weight449.35 g/mol
Exact Mass448.09
IUPAC Name(5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(-c3ccccc3)cc2)[C@@](C)(c2ccnc(Br)c2)N=C1N
InChIInChI=1S/C23H21BrN4O/c1-23(18-12-13-26-19(24)14-18)20(21(29)28(2)22(25)27-23)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,20H,1-2H3,(H2,25,27)/t20-,23-/m1/s1
InChIKeyDCYVGAAWSQIRAT-NFBKMPQASA-N
XLogP4.30
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89005062
(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one
CID 59387380
(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 70143132
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-(3-iodophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89015533
(5R,6S)-2-amino-6-(3-aminophenyl)-3,6-dimethyl-5-[4-(2-oxo-1-pyridinyl)phenyl]-5H-pyrimidin-4-one
CID 89247746
(5S,6S)-2-amino-6-[2-(3-chloro-2-fluorophenyl)-4-pyridinyl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89005293
5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile
CID 70304746
(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(5-prop-1-ynyl-3-pyridinyl)-4-pyridinyl]-5H-pyrimidin-4-one
CID 24867187
(5R,6S)-2-amino-5-[4-(2-fluoropropan-2-yl)phenyl]-3,6-dimethyl-6-(3-methylsulfonylphenyl)-5H-pyrimidin-4-one
CID 89247727
(5R,6S)-2-amino-6-[3-(1-aminocyclopropyl)phenyl]-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89248274
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one
CID 89005327
4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile
CID 70135047

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one (CID 89005204) is (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one is CN1C(=O)[C@@H](c2ccc(-c3ccccc3)cc2)[C@@](C)(c2ccnc(Br)c2)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one?
The InChIKey is DCYVGAAWSQIRAT-NFBKMPQASA-N. The full InChI is InChI=1S/C23H21BrN4O/c1-23(18-12-13-26-19(24)14-18)20(21(29)28(2)22(25)27-23)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14,20H,1-2H3,(H2,25,27)/t20-,23-/m1/s1.
What are the key properties of (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one?
(5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one has a molecular weight of 449.35 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5-(4-phenylphenyl)-5H-pyrimidin-4-one is sourced from PubChem (CID 89005204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).