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

C20H21BrN4O — CID 89005062

IUPAC(5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(Br)c2)N=C1N
InChIInChI=1S/C20H21BrN4O/c1-20(15-9-10-23-16(21)11-15)17(18(26)25(2)19(22)24-20)14-7-5-13(6-8-14)12-3-4-12/h5-12,17H,3-4H2,1-2H3,(H2,22,24)/t17-,20-/m1/s1
InChIKeyZPYPZMOIVXSTDU-YLJYHZDGSA-N
MW413.32 g/mol
LogP3.51
Rot. Bonds3

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

(5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 89005062) has the molecular formula C20H21BrN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID89005062
Molecular FormulaC20H21BrN4O
Molecular Weight413.32 g/mol
Exact Mass412.09
IUPAC Name(5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(Br)c2)N=C1N
InChIInChI=1S/C20H21BrN4O/c1-20(15-9-10-23-16(21)11-15)17(18(26)25(2)19(22)24-20)14-7-5-13(6-8-14)12-3-4-12/h5-12,17H,3-4H2,1-2H3,(H2,22,24)/t17-,20-/m1/s1
InChIKeyZPYPZMOIVXSTDU-YLJYHZDGSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one (CID 89005062) is (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(Br)c2)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is ZPYPZMOIVXSTDU-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H21BrN4O/c1-20(15-9-10-23-16(21)11-15)17(18(26)25(2)19(22)24-20)14-7-5-13(6-8-14)12-3-4-12/h5-12,17H,3-4H2,1-2H3,(H2,22,24)/t17-,20-/m1/s1.
What are the key properties of (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one?
(5S,6S)-2-amino-6-(2-bromo-4-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 (5S,6S)-2-amino-6-(2-bromo-4-pyridinyl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 89005062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).