3-bromo-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one

C28H29BrN4O2 — CID 67958473

IUPAC3-bromo-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one
SMILESCc1cccc(COc2c(C)c(C)n(-c3ccnc(-c4nc(C(C)C)ncc4C)c3)c(=O)c2Br)c1
InChIInChI=1S/C28H29BrN4O2/c1-16(2)27-31-14-18(4)25(32-27)23-13-22(10-11-30-23)33-20(6)19(5)26(24(29)28(33)34)35-15-21-9-7-8-17(3)12-21/h7-14,16H,15H2,1-6H3
InChIKeyLLQFHPJOQSPOPA-UHFFFAOYSA-N
MW533.47 g/mol
LogP6.39
Rot. Bonds6

About 3-bromo-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one

3-bromo-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one (PubChem CID 67958473) has the molecular formula C28H29BrN4O2 and a molecular weight of 533.47 g/mol. Its IUPAC name is 3-bromo-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one
PubChem CID67958473
Molecular FormulaC28H29BrN4O2
Molecular Weight533.47 g/mol
Exact Mass532.15
IUPAC Name3-bromo-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one
SMILESCc1cccc(COc2c(C)c(C)n(-c3ccnc(-c4nc(C(C)C)ncc4C)c3)c(=O)c2Br)c1
InChIInChI=1S/C28H29BrN4O2/c1-16(2)27-31-14-18(4)25(32-27)23-13-22(10-11-30-23)33-20(6)19(5)26(24(29)28(33)34)35-15-21-9-7-8-17(3)12-21/h7-14,16H,15H2,1-6H3
InChIKeyLLQFHPJOQSPOPA-UHFFFAOYSA-N
XLogP6.39
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.47
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one?
The IUPAC name of 3-bromo-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one (CID 67958473) is 3-bromo-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one?
The canonical SMILES for 3-bromo-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one is Cc1cccc(COc2c(C)c(C)n(-c3ccnc(-c4nc(C(C)C)ncc4C)c3)c(=O)c2Br)c1.
What is the InChIKey of 3-bromo-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one?
The InChIKey is LLQFHPJOQSPOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O2/c1-16(2)27-31-14-18(4)25(32-27)23-13-22(10-11-30-23)33-20(6)19(5)26(24(29)28(33)34)35-15-21-9-7-8-17(3)12-21/h7-14,16H,15H2,1-6H3.
What are the key properties of 3-bromo-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one?
3-bromo-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one has a molecular weight of 533.47 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5,6-dimethyl-4-[(3-methylphenyl)methoxy]-1-[2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]pyridin-2-one is sourced from PubChem (CID 67958473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).