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

C20H21BrN4O — CID 59387770

IUPAC(5R,6S)-2-amino-6-(6-bromo-2-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(Br)n2)N=C1N
InChIInChI=1S/C20H21BrN4O/c1-20(15-4-3-5-16(21)23-15)17(18(26)25(2)19(22)24-20)14-10-8-13(9-11-14)12-6-7-12/h3-5,8-12,17H,6-7H2,1-2H3,(H2,22,24)/t17-,20+/m0/s1
InChIKeyMBXAGFQNRBSRRF-FXAWDEMLSA-N
MW413.32 g/mol
LogP3.51
Rot. Bonds3

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

(5R,6S)-2-amino-6-(6-bromo-2-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59387770) has the molecular formula C20H21BrN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is (5R,6S)-2-amino-6-(6-bromo-2-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-6-(6-bromo-2-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59387770
Molecular FormulaC20H21BrN4O
Molecular Weight413.32 g/mol
Exact Mass412.09
IUPAC Name(5R,6S)-2-amino-6-(6-bromo-2-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(Br)n2)N=C1N
InChIInChI=1S/C20H21BrN4O/c1-20(15-4-3-5-16(21)23-15)17(18(26)25(2)19(22)24-20)14-10-8-13(9-11-14)12-6-7-12/h3-5,8-12,17H,6-7H2,1-2H3,(H2,22,24)/t17-,20+/m0/s1
InChIKeyMBXAGFQNRBSRRF-FXAWDEMLSA-N
XLogP3.51
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R,6S)-2-amino-6-(6-bromo-2-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-6-(6-bromo-2-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-6-(6-bromo-2-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one (CID 59387770) is (5R,6S)-2-amino-6-(6-bromo-2-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-6-(6-bromo-2-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-6-(6-bromo-2-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(Br)n2)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-6-(6-bromo-2-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is MBXAGFQNRBSRRF-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H21BrN4O/c1-20(15-4-3-5-16(21)23-15)17(18(26)25(2)19(22)24-20)14-10-8-13(9-11-14)12-6-7-12/h3-5,8-12,17H,6-7H2,1-2H3,(H2,22,24)/t17-,20+/m0/s1.
What are the key properties of (5R,6S)-2-amino-6-(6-bromo-2-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
(5R,6S)-2-amino-6-(6-bromo-2-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 413.32 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-6-(6-bromo-2-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59387770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).